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Stefano Sanvito
Professor of Condensed Matter Theory, Physics
Director of CRANN, CRANN

Biography

At the beginning of year 2002 I moved from University of California Santa Barbara to the Trinity College Dublin, creating the "Computational Spintronics Group" within the Physics Department. The main research focus of the group is to study theoretically spin transport at the nanscale level. The group at present comprises two postdoctoral researchers, six PhD students and several undergraduate and summer students. We established the "Computational Spintronics Lab." with nine state of the art PC workstations. The purchase of a large LinuX-based cluster is at present under tender. We maintain several collaborations locally and internationally with frequent visits to Dublin from our collaborators. In year 2003/2004 we host an equivalent of about two months visit. In the two years 2002-2004 we have published over ten publications in peer reviewed journals, two book chapters, several conference proceedings, and we have submitted an Irish patent. Recently we received fundings from Science Foundation of Ireland, Enterprise Ireland and the High Education Authority, for a total of about 1,5 Million Euro over the next five years. This ranks us as probably the largest and best funded single PI Computational Materials Science group in Ireland.

Publications and Further Research Outputs

Peer-Reviewed Publications

Cardona-Serra S, Sanvito S, Influence of the dipolar interactions on the relative stability in spin crossover systems, Journal of Computational Chemistry, 38, (4), 2017, p224 - 227 Journal Article, 2017 URL DOI

Zheng J.-Y, Xu H, Wang J.J, Winters S, Motta C, Karademir E, Zhu W, Varrla E, Duesberg G.S, Sanvito S, Hu W, Donegan J.F, Vertical Single-Crystalline Organic Nanowires on Graphene: Solution-Phase Epitaxy and Optical Microcavities, Nano Letters, 16, (8), 2016, p4754 - 4762 Journal Article, 2016 DOI URL

Droghetti A, Rungger I, Das Pemmaraju C, Sanvito S, Fundamental gap of molecular crystals via constrained density functional theory, Physical Review B - Condensed Matter and Materials Physics, 93, (19), 2016, p195208- Journal Article, 2016 DOI URL TARA - Full Text

Jiang Z, Wang H, Sanvito S, Hou S, Origin of the periodic structure in the conductance curve of gold nanojunctions in hydrogen environment, Physical Review B - Condensed Matter and Materials Physics, 93, (12), 2016 Journal Article, 2016 URL DOI

Ma F, Jiao Y, Gao G, Gu Y, Bilic A, Sanvito S, Du A, Substantial Band-Gap Tuning and a Strain-Controlled Semiconductor to Gapless/Band-Inverted Semimetal Transition in Rutile Lead/Stannic Dioxide, ACS Applied Materials and Interfaces, 8, (39), 2016, p25667 - 25673 Journal Article, 2016 DOI URL

Jiao Y, Zhou L, Ma F, Gao G, Kou L, Bell J, Sanvito S, Du A, Predicting Single-Layer Technetium Dichalcogenides (TcX2, X = S, Se) with Promising Applications in Photovoltaics and Photocatalysis, ACS Applied Materials and Interfaces, 8, (8), 2016, p5385 - 5392 Journal Article, 2016 URL DOI

Fumanal M, Wagner L.K, Sanvito S, Droghetti A, Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)6]2+, Journal of Chemical Theory and Computation, 12, (9), 2016, p4233 - 4241 Journal Article, 2016 URL DOI

Roychoudhury, S., Motta, C., Sanvito, S., Charge transfer energies of benzene physisorbed on a graphene sheet from constrained density functional theory, Physical Review B - Condensed Matter and Materials Physics, 93, (4), 2016, p045130- Journal Article, 2016 TARA - Full Text DOI

Motta C, El-Mellouhi F, Sanvito S, Exploring the cation dynamics in lead-bromide hybrid perovskites, Physical Review B - Condensed Matter and Materials Physics, 93, (23), 2016, p235412 - Journal Article, 2016 TARA - Full Text URL DOI

Liu Y, Yuan X, Zhang C, Jin Z, Narayan A, Luo C, Chen Z, Yang L, Zou J, Wu X, Sanvito S, Xia Z, Li L, Wang Z, Xiu F, Zeeman splitting and dynamical mass generation in Dirac semimetal ZrTe5, Nature Communications, 7, 2016 Journal Article, 2016 DOI URL

Bai M, Cucinotta C.S, Jiang Z, Wang H, Wang Y, Rungger I, Sanvito S, Hou S, Current-induced phonon renormalization in molecular junctions, Physical Review B - Condensed Matter and Materials Physics, 94, (3), 2016, p035411- Journal Article, 2016 TARA - Full Text DOI URL

Akande A, Sanvito S, Persistent current and Drude weight of one-dimensional interacting fermions on imperfect ring from current lattice density functional theory, Journal of Physics Condensed Matter, 28, (44), 2016 Journal Article, 2016 DOI URL

Tu, X., Wang, H., Shen, Z., Wang, Y., Sanvito, S., Hou, S., Cu-metalated carbyne acting as a promising molecular wire, Journal of Chemical Physics, 145, (24), 2016 Journal Article, 2016

Droghetti A, Thielen P, Rungger I, Haag N, Groà mann N, Stöckl J, StadtmÃ"ller B, Aeschlimann M, Sanvito S, Cinchetti M, Dynamic spin filtering at the Co/Alq3 interface mediated by weakly coupled second layer molecules, Nature Communications, 7, 2016, p12668- Journal Article, 2016 URL TARA - Full Text DOI

Jiang Z, Wang H, Shen Z, Sanvito S, Hou S, Effects of the molecule-electrode interface on the low-bias conductance of Cu-H2-Cu single-molecule junctions, Journal of Chemical Physics, 145, (4), 2016, p044701- Journal Article, 2016 URL DOI TARA - Full Text

Morari C, Buimaga-Iarinca L, Rungger I, Sanvito S, Melinte S, Rignanese G.-M, Charge and spin transport in single and packed ruthenium-terpyridine molecular devices: Insight from first-principles calculations, Scientific Reports, 6, 2016 Journal Article, 2016 URL DOI

Wang H, Jiang Z, Wang Y, Sanvito S, Hou S, Quantitative Interpretation of the Low-Bias Conductance of Auâ€"Mesityleneâ€"Au Molecular Junctions Formed from Mesitylene Monolayers, ChemPhysChem, 2016, p2272 - 2277 Journal Article, 2016 URL DOI

Xie, Y., Rungger, I., Munira, K., Stamenova, M., Sanvito, S., Ghosh, A.W., Spin Transfer Torque: A Multiscale Picture, Nanomagnetic Devices and Phenomena for Energy-Efficient Computing, 2016, p91-132 Journal Article, 2016

Montes E, Rungger I, Sanvito S, Schwingenschlögl U, Tunneling magnetoresistance in Si nanowires, New Journal of Physics, 18, (11), 2016, 113024- Journal Article, 2016 TARA - Full Text DOI URL

O'Brien M, McEvoy N, Motta C, Zheng J.-Y, Berner N.C, Kotakoski J, Elibol K, Pennycook T.J, Meyer J.C, Yim C, Abid M, Hallam T, Donegan J.F, Sanvito S, Duesberg G.S, Raman characterization of platinum diselenide thin films, 2D Materials, 3, (2), 2016, p021004- Journal Article, 2016 URL DOI

Obodo J.T, Rungger I, Sanvito S, Schwingenschlögl U, Current-induced changes of migration energy barriers in graphene and carbon nanotubes, Nanoscale, 8, (19), 2016, p10310 - 10315 Journal Article, 2016 URL DOI

Stamenova M, Simoni J, Sanvito S, Role of spin-orbit interaction in the ultrafast demagnetization of small iron clusters, Physical Review B - Condensed Matter and Materials Physics, 94, (1), 2016, p014423 - Journal Article, 2016 TARA - Full Text URL DOI

Å"ic M, Rode K, Thiyagarajah N, Lau Y.-C, Betto D, Coey J.M.D, Sanvito S, O'Shea K.J, Ferguson C.A, Maclaren D.A, Archer T, Designing a fully compensated half-metallic ferrimagnet, Physical Review B - Condensed Matter and Materials Physics, 93, (14), 2016, p140202 Journal Article, 2016 URL TARA - Full Text DOI

Dolui K, Sanvito S, Dimensionality-driven phonon softening and incipient charge density wave instability in TiS2, EPL, 115, (4), 2016, p47001- Journal Article, 2016 DOI TARA - Full Text URL

Motta C, Mandal P, Sanvito S, Effects of molecular dipole orientation on the exciton binding energy of CH3NH3PbI3, Physical Review B - Condensed Matter and Materials Physics, 94, (4), 2016, p045202 - Journal Article, 2016 TARA - Full Text URL DOI

Melnikov, A., Alekhin, A., Bürstel, D., (...), Sanvito, S., Bovensiepen, U., Ultrafast non-local spin dynamics in metallic bilayers by linear and non-linear magneto-optics, Springer Proceedings in Physics, International Conference on Ultrafast Magnetism, UMC 2013;, Strasbourg; France, 28 Oct -1 Nov, 159, 2015, pp34-36 Conference Paper, 2015 DOI

Liu, Y., Zhang, C., Yuan, X., Lei, T., Wang, C., DiSante, D., Narayan, A., He, L., Picozzi, S., Sanvito, S., Che, R., Xiu, F., Gate-tunable quantum oscillations in ambipolar Cd3 As2 thin films, NPG Asia Materials, 7, (10), 2015 Journal Article, 2015

Mcguiness, P. Akdogan, O. Asali, A. Bance, S. Bittner, F. Coey, J.M.D. Dempsey, N.M. Fidler, J. Givord, D. Gutfleisch, O. Katter, M. Le Roy, D. Sanvito, S. Schrefl, T. Schultz, L. Schwöbl, C. Soder-nik, M. -turm, S. Tozman, P. Üstüner, K. Venkatesan, M. Woodcock, T.G. -agar, K. Kobe, S., Replacement and Original Magnet Engineering Options (ROMEOs): A European Seventh Framework Project to Develop Advanced Permanent Magnets Without, or with Reduced Use of, Critical Raw Materials, JOM, 67, (6), 2015, p1306-1317 Journal Article, 2015 URL DOI

Hanlon D, Backes C, Doherty E, Cucinotta C.S, Berner N.C, Boland C, Lee K, Harvey A, Lynch P, Gholamvand Z, Zhang S, Wang K, Moynihan G, Pokle A, Ramasse Q.M, McEvoy N, Blau W.J, Wang J, Abellan G, Hauke F, Hirsch A, Sanvito S, O'Regan D.D, Duesberg G.S, Nicolosi V, Coleman J.N, Liquid exfoliation of solvent-stabilized few-layer black phosphorus for applications beyond electronics, Nature Communications, 6, 2015, p8563 Journal Article, 2015 URL DOI

Jakobs S, Narayan A, StadtmÌller B, Droghetti A, Rungger I, Hor Y.S, Klyatskaya S, Jungkenn D, Stöckl J, Laux M, Monti O.L.A, Aeschlimann M, Cava R.J, Ruben M, Mathias S, Sanvito S, Cinchetti M, Controlling the Spin Texture of Topological Insulators by Rational Design of Organic Molecules, Nano Letters, 15, (9), 2015, p6022 - 6029 Journal Article, 2015 DOI URL

Li, Y. Tu, X. Wang, H. Sanvito, S. Hou, S., First-principles investigation on the electronic efficiency and binding energy of the contacts formed by graphene and poly-aromatic hydrocarbon anchoring groups, Journal of Chemical Physics, 142, (16), 2015, p164701- Journal Article, 2015 DOI URL TARA - Full Text

Hanlon D, Backes C, Doherty E, Cucinotta CS, Berner NC, Boland C, Lee K, Harvey A, Lynch P, Gholamvand Z, Zhang S, Wang K, Moynihan G, Pokle A, Ramasse QM, McEvoy N, Blau WJ, Wang J, Abellan G, Hauke F, Hirsch A, Sanvito S, O'Regan DD, Duesberg GS, Nicolosi V, Coleman JN, Liquid exfoliation of solvent-stabilized few-layer black phosphorus for applications beyond electronics., Nature communications, 6, 2015, p8563 Journal Article, 2015 TARA - Full Text DOI

Narayan, A., Rungger, I., Sanvito, S., Single atom anisotropic magnetoresistance on a topological insulator surface, New Journal of Physics, 17, 2015, p033021- Journal Article, 2015

Naydenov, B. Rungger, I. Mantega, M. Sanvito, S. Boland, J.J., "Single-atom based coherent quantum interference device structure", Nano Letters, 15, (5), 2015, p2881 - 2886 Journal Article, 2015 DOI URL

Wang W, Narayan A, Tang L, Dolui K, Liu Y, Yuan X, Jin Y, Wu Y, Rungger I, Sanvito S, Xiu F, Spin-Valve Effect in NiFe/MoS2/NiFe Junctions, Nano Letters, 15, (8), 2015, p5261 - 5267 Journal Article, 2015 DOI URL

Cucinotta C.S, Dolui K, Pettersson H, Ramasse Q.M, Long E, O'Brian S.E, Nicolosi V, Sanvito S, Electronic Properties and Chemical Reactivity of TiS2 Nanoflakes, Journal of Physical Chemistry C, 119, (27), 2015, p15707 - 15715 Journal Article, 2015 DOI URL

Droghetti A, Rungger I, Cinchetti M, Sanvito S, Vibron-assisted spin relaxation at a metal/organic interface, Physical Review B - Condensed Matter and Materials Physics, 91, (22), 2015 Journal Article, 2015 DOI TARA - Full Text URL

Electronic Transport as a Driver for Self-Interaction-Corrected Methods in, editor(s)Pertsova, A. , Advances In Atomic, Molecular, and Optical Physics, Elsevier, 2015, pp29 - 86, [Pertsova A, M. Canali C, Pederson M.R, Rungger I, Sanvito S] Book Chapter, 2015 TARA - Full Text URL DOI

Naydenov, B., Rungger, I., Mantega, M., Sanvito, S., Boland, J.J., Single-atom based coherent quantum interference device structure, Nano Letters, 15, (5), 2015, p2881-2886 Journal Article, 2015

Knirsch K.C, Berner N.C, Nerl H.C, Cucinotta C.S, Gholamvand Z, McEvoy N, Wang Z, Abramovic I, Vecera P, Halik M, Sanvito S, Duesberg G.S, Nicolosi V, Hauke F, Hirsch A, Coleman J.N, Backes C, Basal-Plane Functionalization of Chemically Exfoliated Molybdenum Disulfide by Diazonium Salts, ACS Nano, 9, (6), 2015, p6018 - 6030 Journal Article, 2015 URL DOI

Motta, C. El-Mellouhi, F. Kais, S. Tabet, N. Alharbi, F. Sanvito, S., Revealing the role of organic cations in hybrid halide perovskite CH3 NH3PbI3, Nature Communications, 6, 2015, p7026- Journal Article, 2015 URL DOI TARA - Full Text

Motta C, El-Mellouhi F, Sanvito S, Charge carrier mobility in hybrid halide perovskites, Scientific Reports, 5, 2015, p12746- Journal Article, 2015 TARA - Full Text URL DOI

Souza A.M, Rungger I, Schwingenschlögl U, Sanvito S, The image charge effect and vibron-assisted processes in Coulomb blockade transport: A first principles approach, Nanoscale, 7, (45), 2015, p19231 - 19240 Journal Article, 2015 DOI URL

Murat, A. Rungger, I. Sanvito, S. Schwingenschlögl, U., Mechanism of H2O-Induced Conductance Changes in AuCl4-Functionalized CNTs, Journal of Physical Chemistry C, 119, (17), 2015, p9568 - 9573 Journal Article, 2015 DOI URL

Jiang, Z., Wang, H., Sanvito, S., Hou, S., Revisiting the inelastic electron tunneling spectroscopy of single hydrogen atom adsorbed on the Cu(100) surface, Journal of Chemical Physics, 143, (23), 2015 Journal Article, 2015

Kunlin Wu, Meilin Bai, Stefano Sanvito, and Shimin Hou, Transition voltages of vacuum-spaced and molecular junctions with Ag and Pt electrodes, Journal Of Chemical Physics, 141, 2014, p014707- Journal Article, 2014 TARA - Full Text DOI

Droghetti, A, Steil, S, Grossmann, N, Haag, N, Zhang, HT, Willis, M, Gillin, WP, Drew, AJ, Aeschlimann, M, Sanvito, S, Cinchetti, M, Electronic and magnetic properties of the interface between metal-quinoline molecules and cobalt, Physical Review B, 89, (9), 2014, p094412- Journal Article, 2014 DOI TARA - Full Text

I. Popov, M. Mantega, A. Narayan, and S. Sanvito, Proximity-induced topological state in graphene, Physical Review B, 90, 2014, p035418- Journal Article, 2014 TARA - Full Text DOI

Awadhesh Narayan, Domenico Di Sante, Silvia Picozzi, and Stefano Sanvito., Topological Tuning in Three-Dimensional Dirac Semimetals, Physical Review Letter, 113, 2014, p256403- Journal Article, 2014 DOI TARA - Full Text

A. Akande, S. Bhattacharya, T. Cathcart, and S. Sanvito, First principles study of the struc - Journal of Physical Chemistry, 140, 2014, p074301 Journal Article, 2014 TARA - Full Text URL

Murat, A, Rungger, I, Jin, CJ, Sanvito, S, Schwingenschlogl, U, Origin of the p-Type Character of AuCl3 Functionalized Carbon Nanotubes, JOURNAL OF PHYSICAL CHEMISTRY C, 118, (6), 2014, p3319-3323 Journal Article, 2014 TARA - Full Text DOI

C. Motta and S. Sanvito, Charge transport properties of durene crystals from first-principles, Journal of Chemical Theory and Computation, 10, 2014, p4624- Journal Article, 2014 DOI

Awadhesh Narayan, Ivan Rungger, Andrea Droghetti, and Stefano Sanvito, Ab initio transport across bismuth selenide surface barriers., Physical Review B, 90, 2014, p205431- Journal Article, 2014 TARA - Full Text DOI

Narayan, A, Sanvito, S, Multiprobe quantum spin Hall bars, European Physical Journal B, 87, (2), 2014, p43- Journal Article, 2014 TARA - Full Text DOI

Sandip Bhattacharya, Akinlolu Akande, and Stefano Sanvito, Spin transport properties of triarylamine-based nanowires, Chemical Communications, 50, 2014, p6626- Journal Article, 2014 TARA - Full Text DOI

Li, Y., Tu, X., Wang, M., Wang, H., Sanvito, S., Hou, S., Erratum: "microscopic mechanism of electron transfer through the hydrogen bonds between carboxylated alkanethiol molecules connected to gold electrodes" (Journal of Chemical Physics (2014) 141 174702)), Journal of Chemical Physics, 141, (19), 2014 Journal Article, 2014

K. Dolui, A. Narayan, I. Rungger, and S. Sanvito, Efficient spin injection and giant magnetoresistance in Fe/MoS2/Fe junctions, Physical Review B, 90, 2014, p041401 (R)- Journal Article, 2014 TARA - Full Text DOI

Amaury de Melo Souza, Ivan Rungger, Renato Borges Pontes, Alexandre Reily Rocha, Antonio, Stretching of BDT-goldmolecular junctions: thiol or thiolate termination?, Nanoscale, 6, 2014, p14495- Journal Article, 2014 DOI TARA - Full Text

Akande, A., Bhattacharya, S., Cathcart, T., Sanvito, S., First principles study of the structural, electronic, and transport properties of triarylamine-based nanowires, Journal of Chemical Physics, 140, (7), 2014 Journal Article, 2014

Yang Li, Xingcheng Tu, Stefano Sanvito, and Shimin Hou, Microscopic mechanism of electron transfer through the hydrogen bonds between carboxylated alkanethiol molecules connected to gold electrodes, Journal Of Chemical Physics, 141, 2014, p174702- Journal Article, 2014 DOI TARA - Full Text

A. Droghetti, M. Cinchetti, and S. Sanvito, Electronic structure of metal quinoline molecules from G0W0 calculations, Physical Review B, 89, 2014, p245137- Journal Article, 2014 TARA - Full Text DOI

Konstantinos Gkionis, Joshua T. Obodo, Clotilde Cucinotta, Stefano Sanvito, and Udo Schwingenschlogl, Molecular dynamics investigation of carbon nanotube junctions in non-aqueoussolutions, Journal Of Material Chemistry A, 2, 2014, p16498- Journal Article, 2014 TARA - Full Text DOI

Xingchen Tu, Minglang Wang, Stefano Sanvito, and Shimin Hou, Microscopic origin of the 1.3 G0 conductance observed in oxygen-doped silver quantum point contacts, Journal Of Chemical Physics, 141, 2014, p194702- Journal Article, 2014 DOI TARA - Full Text

Aleksey Shmeliov, Mervyn Shannon, Peng Wang, Judy S. Kim, Eiji Okunishi, Peter D. Nellist, Kapildeb Dolui, Stefano Sanvito, and Valeria Nicolosi, Unusual Stacking variations in liquid-phase exfoliated Transition Metal Dichalcogenides, ACS Nano, 8, 2014, p3960- Journal Article, 2014 URL TARA - Full Text

French, W.R., Iacovella, C.R., Rungger, I., Souza, A.M., Sanvito, S., Cummings, P.T., Atomistic simulations of highly conductive molecular transport junctions under realistic conditions, Nanoscale, 5, (9), 2013, p3654-3659 Journal Article, 2013 DOI TARA - Full Text

A. M. Souza, I. Rungger, C. D. Pemmaraju, U. Schwingenschloegl and S. Sanvito , Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces, Physical Review B, 88, (16), 2013, p165112- Journal Article, 2013 TARA - Full Text URL DOI

Sabine Müller, Sabine Steil, Andrea Droghetti, Nicolas Großmann, Velimir Meded, Andrea Magri, Bernhard Schäfer, Olaf Fuhr, Stefano Sanvito, Mario Ruben, Mirko Cinchetti and Martin Aeschlimann, Spin-dependent electronic structure of the Co/Al(OP)3 interface , New Journal of Physics, 15, 2013, p113054- Journal Article, 2013 DOI URL TARA - Full Text

French, W.R., Iacovella, C.R., Rungger, I., Souza, A.M., Sanvito, S., Cummings, P.T., Structural origins of conductance fluctuations in gold-thiolate molecular transport junctions, Journal of Physical Chemistry Letters, 4, (6), 2013, p887-891 Journal Article, 2013 TARA - Full Text DOI

Aaron Hurley, Awadhesh Narayan, and Stefano Sanvito , Spin-pumping and inelastic electron tunneling spectroscopy in topological insulators, Physics Review B, 87, (24), 2013, p245410- Journal Article, 2013 TARA - Full Text DOI URL

Kunlin Wu, Meilin Bai, Stefano Sanvito and Shimin Hou, Quantitative interpretation of the transition voltages in gold-poly(phenylene) thiol-gold molecular junctions, The Journal of Chemical Physics, 139, 2013, p194703- Journal Article, 2013 URL TARA - Full Text DOI

Stefano Curtarolo, Gus L. W. Hart, Marco Buongiorno Nardelli, Natalio Mingo, Stefano Sanvito and Ohad Levy, The high-throughput highway to computational materials design, Nature Materials, 12, 2013, p191-201 Journal Article, 2013 DOI URL TARA - Full Text

Aaron Hurley, Nadjib Baadji and Stefano Sanvito, Strategy for detection of electrostatic spin-crossover effect in magnetic molecules, Physics Review B, 88, (5), 2013, p054409- Journal Article, 2013 URL DOI TARA - Full Text

J. T. Obodo, K. Gkionis, I. Rungger, S. Sanvito and U. Schwingenschlögl, Hydrogen bonding as the origin of the switching behavior in dithiolated phenylene-vinylene oligomers, Physical Review B, 88, (8), 2013, p085438- Journal Article, 2013 TARA - Full Text DOI URL

Nuala M. Caffrey, Daniel Fritsch, Thomas Archer, Stefano Sanvito and Claude Ederer, Spin-filtering efficiency of ferrimagnetic spinels CoFe2O4 and NiFe2O4, Physical Review B, 87, (2), 2013, 024419- Journal Article, 2013 URL TARA - Full Text DOI

Yang Li, Stefano Sanvito and Shimin Hou, Origin of the half-metallic properties of graphitic carbon nitride in bulk and confined forms, Journal of Materials Chemistry C , (23), 2013, p3655 - 3660 Journal Article, 2013 URL DOI TARA - Full Text

Kapildeb Dolui, Ivan Rungger, Chaitanya Das Pemmaraju, and Stefano Sanvito, Possible doping strategies for MoS2 monolayers: An ab initio study, Physical Review B, 88, (7), 2013, p075420- Journal Article, 2013 DOI URL TARA - Full Text

Chiş, V., Droghetti, A., Isai, R., Morari, C., Rungger, I., Sanvito, S., DFT structural investigation on Fe(1,10-phenanthroline)2 (NCS)2 spin crossover molecule, AIP Conference Proceedings, 9th International Conference on Processes in Isotopes and Molecules, PIM 2013, Cluj Napoca; Romania, 25-27 September , 1565, AIP, 2013, pp7-62 Conference Paper, 2013 DOI

Ohto, T., Rungger, I., Yamashita, K., Nakamura, H., Sanvito, S., Ab initio theory for current-induced molecular switching: Melamine on Cu(001), Physical Review B - Condensed Matter and Materials Physics, 87, (20), 2013, part. no. 205439 Journal Article, 2013 TARA - Full Text DOI

A. Pertsova, M. Stamenova and S. Sanvito, Time-dependent electron transport through a strongly correlated quantum dot: multiple-probe open-boundary conditions approach, Journal of Physics: Condensed Matter , 25, (10), 2013, p105501- Journal Article, 2013 URL DOI TARA - Full Text

A Bilić and S Sanvito, Tailoring highly conductive graphene nanoribbons from small polycyclic aromatic hydrocarbons: a computational study, Journal of Physics: Condensed Matter , 25, 2013, p275301- Journal Article, 2013 URL TARA - Full Text DOI

Maria Stamenova and Stefano Sanvito , Dynamical exchange interaction from time-dependent spin density functional theory, Physical Review B, 88, (10), 2013, p104423- Journal Article, 2013 TARA - Full Text URL DOI

Rode, K., Baadji, N., Betto, D., (...), Porcher, F., André, G., Site-specific order and magnetism in tetragonal Mn3Ga thin films, Physical Review B - Condensed Matter and Materials Physics , 87, (18), 2013, pArticle number 184429 Journal Article, 2013 TARA - Full Text DOI

Rode, K., Baadji, N., Betto, D., Lau, Y.-C., Kurt, H., Venkatesan, M., Stamenov, P., (...), André, G., Site-specific order and magnetism in tetragonal Mn3Ga thin films, Physical Review B - Condensed Matter and Materials Physics, 87, (18), 2013, part. no. 184429 Journal Article, 2013 TARA - Full Text DOI

Dolui, K., Rungger, I., Sanvito, S., Origin of the n-type and p-type conductivity of MoS2 monolayers on a SiO2 substrate, Physical Review B - Condensed Matter and Materials Physics, 87, (16), 2013, part. no. 165402 Journal Article, 2013 TARA - Full Text DOI

Ante Bilić and Stefano Sanvito, Anomalous length dependence of the conductance of graphene nanoribbons with zigzag edges, Journal of Chemical Physics, 138, (1), 2013, p014704- Journal Article, 2013 TARA - Full Text DOI URL

Kunlin Wu, Meilin Bai, Stefano Sanvito and Shimin Hou, Origin of the transition voltage in gold-vacuum-gold atomic junctions, Nanotechnology, 24, (2), 2013, p025203 - Journal Article, 2013 URL TARA - Full Text DOI

Montes, E., Gkionis, K., Rungger, I., Sanvito, S., Schwingenschlögl, U., Structural and tunneling properties of Si nanowires, Physical Review B - Condensed Matter and Materials Physics, 88, (23), 2013, part. no. 235411 Journal Article, 2013 DOI TARA - Full Text

I. Abdolhosseini Sarsari, C. D. Pemmaraju, Hadi Salamati and S. Sanvito, Many-body quasiparticle spectrum of Co-doped ZnO: A GW perspective, Physics Review B, 87, (24), 2013, p245118- Journal Article, 2013 DOI URL TARA - Full Text

Awadhesh Narayan, Aaron Hurley and Stefano Sanvito , Gate controlled spin pumping at a quantum spin Hall edge, Applied Physics Letters, 103, 2013, p142407- Journal Article, 2013 URL TARA - Full Text DOI

A. Droghetti, D. Alfè and S. Sanvito, Ground state of a spin-crossover molecule calculated by diffusion Monte Carlo, Physics Review B, 87, (20), 2013, p205114- Journal Article, 2013 DOI URL TARA - Full Text

Cremades, E., Pemmaraju, C.D., Sanvito, S., Ruiz, E., Spin-polarized transport through single-molecule magnet Mn6 complexes, Nanoscale, 5, (11), 2013, p4751-4757 Journal Article, 2013 DOI TARA - Full Text

Nuttachai Jutong, Ivan Rungger, Cosima Schuster, Ulrich Eckern, Stefano Sanvito and Udo Schwingenschlögl, Electronic transport through EuO spin-filter tunnel junctions, Physical Review B, 86, (20), 2012, p205310- Journal Article, 2012 URL TARA - Full Text DOI

Aaron Hurley, Nadjib Baadji, and Stefano Sanvito , Bias asymmetry in the conductance profile of magnetic ions on surfaces probed by scanning tunneling microscopy, Physical Review B, 86, (12), 2012, p125411- Journal Article, 2012 URL TARA - Full Text

Christian Rinaldi, Matteo Cantoni, Daniela Petti, Andrea Sottocorno, Marco Leone, Nuala M. Caffrey, Stefano Sanvito and Riccardo Bertacco, Ge-Based Spin-Photodiodes for Room-Temperature Integrated Detection of Photon Helicity, Advanced Materials, 24, (22), 2012, p3037 Journal Article, 2012 URL DOI

M. Mantega, I. Rungger, B. Naydenov, J. J. Boland and S. Sanvito, "Spectroscopic characterization of a single dangling bond on a bare Si(100)-c(4×2) surface for n- and p-type doping", Physical Review B, 86, (3), 2012, pArticle No 035318 Journal Article, 2012 TARA - Full Text DOI URL

Bo Song, Gianaurelio Cuniberti, Stefano Sanvito and Haiping Fang, Nucleobase adsorbed at graphene devices: Enhance bio-sensorics, Applied Physics Letters, 10, (6), 2012, p063101- Journal Article, 2012 DOI URL TARA - Full Text

Ante Bilić and Stefano Sanvito, Anomalous length dependence of conductance of aromatic nanoribbons with amine anchoring groups, Physical Review B, 86, (12), 2012, p125409- Journal Article, 2012 TARA - Full Text URL DOI

Mantega, M., Rungger, I., Naydenov, B., Boland, J.J., Sanvito, S., Spectroscopic characterization of a single dangling bond on a bare Si(100)-c(4×2) surface for n- and p-type doping, Physical Review B - Condensed Matter and Materials Physics, 86, (3), 2012 Journal Article, 2012

Kun Tao, V.S. Stepanyuk, I. Rungger and S. Sanvito , Tailoring magnetoresistance at the atomic level: An ab initio study, Physical Review B, 85, (4), 2012, p045406- Journal Article, 2012 DOI TARA - Full Text URL

Stefano Sanvito and V. Alek Dediu, Spintronics: News from the organic arena, Nature Nanotechnology, 7, ( ), 2012, p696-697 Journal Article, 2012 URL DOI

A. Akande and S. Sanvito, Persistent current and Drude weight for the one-dimensional Hubbard model from current lattice density functional theory, Journal of Physics: Condensed Matter, 24, (5, 055602), 2012 Journal Article, 2012 TARA - Full Text

Peng Wei, Lili Sun, Enrico Benassi, Ziyong Shen, Stefano Sanvito and Shimin Hou, Effects of the covalent linker groups on the spin transport properties of single nickelocene molecules attached to single-walled carbon nanotubes , Journal of Chemical Physics, 136, (19), 2012, p194707 Journal Article, 2012 URL TARA - Full Text DOI

Konstantinos Gkionis, Ivan Rungger, Stefano Sanvito and Udo Schwingenschlögl, Protocol for classical molecular dynamics simulations of nano-junctions in solution, Journal of Applied Physics, 112, (8), 2012, p083714- Journal Article, 2012 DOI URL TARA - Full Text

Andrea Droghetti, Electron correlation and magnetism in molecules and solids, Trinity College Dublin, 2012 Thesis, 2012

Awadhesh Narayan and Stefano Sanvito, Andreev reflection in two-dimensional topological insulators with either conserved or broken time-reversal symmetry, Physical Review B, 86, (4), 2012, p041104(R)- Journal Article, 2012 URL TARA - Full Text DOI

Andrew DiLullo, Shih-Hsin Chang, Nadjib Baadji, Kendal Clark, Jan-Peter Klöckner, Marc-Heinrich Prosenc, Stefano Sanvito, Roland Wiesendanger, Germar Hoffmann and Saw-Wai Hla, Molecular Kondo Chain, Nano Letters, 12, (6), 2012, p3174-3179 Journal Article, 2012 DOI URL

Nuala Mai Caffrey, Thomas Archer, Ivan Rungger, and Stefano Sanvito, Coexistance of Giant Tunneling Electroresistance and Magnetoresistance in an All-Oxide Composite Magnetic Tunnel Junction, Physical Review Letters, 109, (22), 2012, p226803- Journal Article, 2012 DOI TARA - Full Text URL

Mauro Mantega, Charging, doping, and gating of a single dangling bond on a bare Si(100)- c(4 × 2) surface, Trinity College Dublin - School of Physics, 2012 Thesis, 2012

A. Droghetti, D. Alfè and S. Sanvito, Assessment of density functional theory for iron(II) molecules across the spin-crossover transition , Journal of Chemical Physics, 137, (12), 2012, p124303- Journal Article, 2012 TARA - Full Text URL DOI

Shizheng Wen, Wei Guan, Zhongmin Su, Likai Yan, Stefano Sanvito, First principle investigation of transport properties of Lindqvist derivatives based molecular junction, Journal of Molecular Graphics and Modelling, 38, 2012, p220- Journal Article, 2012 URL DOI

Yang Li, Peng Wei, Meilin Bai, Ziyong Shen, Stefano Sanvito, Shimin Hou, Contact geometry and electronic transport properties of Ag-benzene-Ag molecular junctions, Chemical Physics, 2012 Journal Article, 2012 TARA - Full Text

Kapildeb Dolui, Chaitanya Das Pemmaraju and Stefano Sanvito, Electric Field Effects on Armchair MoS2 Nanoribbons, ACS Nano, 6, (6), 2012, p4823 - 4834 Journal Article, 2012 DOI URL

N. Baadji and S. Sanvito, Giant Resistance Change across the Phase Transition in Spin-Crossover Molecules, Physical Review Letters, 108, (21), 2012, 217201 Journal Article, 2012 TARA - Full Text DOI URL

Clotilde S. Cucinotta, Ivan Rungger and Stefano Sanvito, First Principles Study of Electron Tunneling through Ice, Journal of Chemical Physics, 116, (42), 2012, p22129-22138 Journal Article, 2012 URL DOI

Meilin Bai, Jinghong Liang, Liqiang Xie, Stefano Sanvito, Bingwei Mao and Shimin Hou, Efficient conducting channels formed by the ð-ð stacking in single [2,2]paracyclophane molecules, Journal of Chemical Physics , 136, (10), 2012, p104701- Journal Article, 2012 TARA - Full Text DOI URL

Igor Popov, Nadjib Baadji and Stefano Sanvito, Magnetism and Antiferroelectricity in MgB6, Physical Review Letters, 108, (10), 2012, p107205- Journal Article, 2012 DOI URL TARA - Full Text

Jing-Xin Yu, Yan Cheng, Stefano Sanvito and Xiang-Rong Chen, Bias-dependent oscillatory electron transport of monatomic sulfur chains, Applied Physics Letters , 100, (10), 2012, p103110- Journal Article, 2012 TARA - Full Text DOI URL

Nuala Mai Caffrei, Spin-Dependent Transport in Multifunctional Tunnel Junctions, Trinity College Dublin, 2012 Thesis, 2012

Aijun Du, Stefano Sanvito, Zhen Li, Dawei Wang, Yan Jiao, Ting Liao, Qiao Sun, Yun Hau Ng, Zhonghua Zhu, Rose Amal and Sean C. Smith, Hybrid Graphene and Graphitic Carbon Nitride Nanocomposite: Gap Opening, Electron-Hole Puddle, Interfacial Charge Transfer, and Enhanced Visible Light Response, Journal of the American Chemical Society, 134, (9), 2012, p4393 - 4397 Journal Article, 2012 DOI URL

Rinaldi, C., Cantoni, M., Petti, D., Sottocorno, A., Leone, M., Caffrey, N.M., Sanvito, S., Bertacco, R., Ge-based spin-photodiodes for room-temperature integrated detection of photon helicity, Advanced Materials, 24, (22), 2012, p3037-3041 Journal Article, 2012

Stefano Curtarolo, Wahyu Setyawan, Shidong Wang, Junkai Xue, Kesong Yang, Richard H. Taylor, Lance J. Nelson, Gus L.W. Hart, Stefano Sanvito, Marco Buongiorno-Nardelli, Natalio Mingo, Ohad Levy, AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations, Computational Materials Science, 58, 2012, p227 Journal Article, 2012 URL

Bilić, A., Gale, J.D., Sanvito, S. , Erratum: From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport (Physical Review B - Condensed Matter and Materials Physics (2011) 84 (205436)), 2012, - 039905 Miscellaneous, 2012 DOI TARA - Full Text

X. Chen, I. Rungger, C. D. Pemmaraju, U. Schwingenschlögl and S. Sanvito, First-principles study of high-conductance DNA sequencing with carbon nanotube electrodes, Physical Review B, 85, (11), 2012, p115436 Journal Article, 2012 URL URL TARA - Full Text DOI

H. Kurt, N. Baadji, K. Rode, M. Venkatesan, P. Stamenov, S. Sanvito and J. M. D. Coey, Magnetic and electronic properties of D022-Mn3Ge (001) films, Applied Physics Letters, 101, (13), 2012, p132410- Journal Article, 2012 DOI

Graeme Cunningham, Mustafa Lotya, Clotilde S. Cucinotta, Stefano Sanvito, Shane D. Bergin, Robert Menzel, Milo S. P. Shaffer and Jonathan N. Coleman, Solvent Exfoliation of Transition Metal Dichalcogenides: Dispersibility of Exfoliated Nanosheets Varies Only Weakly between Compounds, ACS Nano, 6, (4), 2012, p3468-3480 Journal Article, 2012 TARA - Full Text DOI URL

Aijun Du, Stefano Sanvito and Sean C. Smith, First-Principles Prediction of Metal-Free Magnetism and Intrinsic Half-Metallicity in Graphitic Carbon Nitride, Physical Review Letters, 108, (19), 2012, p197207 Journal Article, 2012 URL TARA - Full Text DOI

H. Kurt, N. Baadji, K. Rode, M. Venkatesan, P. Stamenov, S. Sanvito and J. M. D. Coey, Magnetic and electronic properties of D022-Mn3Ge (001) films, Applied Physics Letters, 101, (13), 2012, p132410- Journal Article, 2012 TARA - Full Text DOI

Awadhesh Narayan, Ivan Rungger and Stefano Sanvito, Topological surface states scattering in antimony, Physical Review B, 86, (20), 2012, p201402(R)- Journal Article, 2012 URL TARA - Full Text DOI

Jing-Xin Yu, Xiang-Rong Chen, Stefano Sanvito, and Yan Cheng, Quantum transport of Au-S-S-Au nanoscale junctions, Applied Physics Letters, 100, (1), 2012, p4 Journal Article, 2012 TARA - Full Text

Akande, A., Sanvito, S., Erratum: Persistent current and Drude weight for the one-dimensional Hubbard model from current lattice density functional theory (Journal of Physics Condensed Matter (2012) 24 (055602), 2012, - art. no. 099601 Miscellaneous, 2012 DOI

Stefano Sanvito, Molecular Spintronics, Chemical Society Reviews , 40, (3336), 2011 Review Article, 2011 DOI URL

Sanvito, S., Electron transport theory for large systems, RSC Theoretical and Computational Chemistry Series, 2011, p179-224 Journal Article, 2011

Borislav Naydenov, Mauro Mantega, Ivan Rungger, Stefano Sanvito, and John J. Boland, "Scattered surface charge density: A tool for surface characterization", Physical Review B, 84, (19), 2011, pArticle No: 195321 Journal Article, 2011 TARA - Full Text DOI

Yijian Ouyang, Stefano Sanvito and Jing Guo, Effects of edge chemistry doping on graphene nanoribbon mobility, Surface Science, 605, (17-18), 2011, p1643- Journal Article, 2011 URL DOI

Anders Odell, Anna Delin, Borje Johansson, Kanchan Ulman and Shobhana Narasimhan, Ivan Rungger and Stefano Sanvito, Comparison between s- and d-electron mediated transport in a photoswitching dithienylethene molecule using ab initio transport methods, Physical Review B - Condensed Matter and Materials Physics, 84, (16), 2011, p165402 Journal Article, 2011 DOI URL TARA - Full Text

Stefano Sanvito, Organic spintronics: Filtering spins with molecules, Nature Materials, 10, 2011, p484- Review Article, 2011 URL DOI

A. Droghetti and S. Sanvito , Electric Field Control of Valence Tautomeric Interconversion in Cobalt Dioxolene, Physical Review Letters, 107, 2011, p047201 Journal Article, 2011 DOI TARA - Full Text URL

Pontes, R.B., Rocha, A.R., Sanvito, S., Fazzio, A., Da Silva, A.J.R., Ab initio calculations of structural evolution and conductance of benzene-1,4-dithiol on gold leads, ACS Nano, 5, (2), 2011, p795-804 Journal Article, 2011

Pilevarshahri, R, Rungger, I, Archer, T, Sanvito, S, Shahtahmassebi, N, Spin transport in higher n-acene molecules, Physical Review B - Condensed Matter and Materials Physics, 84, (17), 2011, p174437 Journal Article, 2011 DOI URL TARA - Full Text

Renato Borges Pontes, Alexandre Reily Rocha, Stefano Sanvito, Adalberto Fazzio, and Antonio Jose Roque da Silva, Ab Initio Calculations of Structural Evolution and Conductance of Benzene-1,4-dithiol on Gold Leads, ACS Nano, 5(2), 2011, p795- Journal Article, 2011 DOI

Aaron Hurley, Nadjib Baadji, and Stefano Sanvito , Spin-flip inelastic electron tunneling spectroscopy in atomic chains, Physical Review B, 84, (3), 2011, 035427 Journal Article, 2011 TARA - Full Text DOI URL

Zhang, RX, Rungger, I, Sanvito, S, Hou, SM, Current-induced energy barrier suppression for electromigration from first principles, Physical Review B - Condensed Matter and Materials Physics, 84, (8), 2011, p085445 Journal Article, 2011 TARA - Full Text

Peng Wei, Lili Sun, Enrico Benassi, Ziyong Shen, Stefano Sanvito, and Shimin Hou , Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms , Journal of Chemical Physics , 134, ( 24), 2011, p244704- Journal Article, 2011 DOI URL TARA - Full Text

Franchini, C, Archer, T, He, JG, Chen, XQ, Filippetti, A, Sanvito, S, Exceptionally strong magnetism in the 4d perovskites RTcO3 (R = Ca, Sr, Ba), Physical Review B - Condensed Matter and Materials Physics, 83, (22), 2011, p220402 Journal Article, 2011 TARA - Full Text

Maruccio, G., Sanvito, S., Hoffmann, G., Wiesendanger, R., Rowan, A. , International Conference "Trends in Spintronics and Nanomagnetism", 2011, - 011001 Miscellaneous, 2011

S. Bhattacharya, M.S. Ferreira and S. Sanvito, The search for a spin crossover transition in small sized π-conjugated molecules: a Monte-Carlo study, Journal of Physics: Condensed Matter, 23, 2011, p316001- Journal Article, 2011 DOI

A. Pertsova, M. Stamenova, and S. Sanvito , Electrical control of spin dynamics in finite one-dimensional systems, Physical Review B, 84, (15), 2011, p155436- Journal Article, 2011 URL DOI TARA - Full Text

Ante Bilić, Julian D. Gale, Stefano Sanvito , From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport, Physical Review B, 84, 2011, p205436 Journal Article, 2011 TARA - Full Text DOI URL

T. Methfessel, S. Steil, N. Baadji, N. Großmann, K. Koffler, S. Sanvito, M. Aeschlimann, M. Cinchetti, and H. J. Elmers , Spin scattering and spin-polarized hybrid interface states at a metal-organic interface, Physical Review B, 84, (22), 2011, p224403 Journal Article, 2011 TARA - Full Text URL DOI

Aaron Hurley, Nadjib Baadji, and Stefano Sanvito , Perturbative approach to the Kondo effect in magnetic atoms on nonmagnetic substrates, Physical Review B, 84, (11), 2011, p115435- Journal Article, 2011 URL TARA - Full Text DOI

A. Filippetti, C. D. Pemmaraju, S. Sanvito, P. Delugas, D. Puggioni, and Vincenzo Fiorentini, Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules, Physical Review B, 84, (19), 2011, p195127 Journal Article, 2011 DOI TARA - Full Text

Nuala M. Caffrey, Thomas Archer, Ivan Rungger, and Stefano Sanvito, Prediction of large bias-dependent magnetoresistance in al l-oxide magnetic tunnel junctions with a ferroelectric barrier, Physical Review B, 83, 2011, p125409 Journal Article, 2011 TARA - Full Text

Lili Sun, Peng Wei, Jianhua Wei, Stefano Sanvito and Shimin Hou, From zigzag to armchair: the energetic stability, electronic and magnetic properties of chiral graphene nanoribbons with hydrogen-terminated edges , Journal of Physics: Condensed Matter, 23, 2011, p425301- Journal Article, 2011 DOI URL

T. Archer, C. D. Pemmaraju, S. Sanvito, C. Franchini, J. He, A. Filippetti, P. Delugas, D. Puggioni, V. Fiorentini, R. Tiwari and P. Majumdar, Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods, Physical Review B - Condensed Matter and Materials Physics, 84, (11), 2011, p115114 Journal Article, 2011 TARA - Full Text DOI URL

Ruairi Hanafin, Thomas Archer and Stefano Sanvito , Magnetism of wurtzite CoO nanoclusters, Physical Review B, 81, (5), 2010, p054441 Journal Article, 2010 TARA - Full Text URL DOI

Sanvito, S., Molecular spintronics: The rise of spinterface science, Nature Physics, 6, (8), 2010, p562-564 Journal Article, 2010 DOI

Yi, Z., Shen, X., Sun, L., Shen, Z., Hou, S., Sanvito, S., Tuning the magneto-transport properties of nickel-cyclopentadienyl multidecker clusters by molecule-electrode coupling manipulation, ACS Nano, 4, (4), 2010, 2274-2282 Journal Article, 2010 DOI

I. Rungger, X. Chen, U. Schwingenschlögl, and S. Sanvito, Finite-bias electronic transport of molecules in a water solution , Physical Review B , 81, 2010, p235407 Journal Article, 2010 TARA - Full Text

Odell, A., Delin, A., Johansson, B., Rungger, I., Sanvito, S., Investigation of the conducting properties of a photoswitching dithienylethene molecule, ACS Nano , 4, (5), 2010, p2635-2642 Journal Article, 2010 DOI

Bo Song, Stefano Sanvito and Haiping Fang, Anomalous I-V curve for mono-atomic carbon chains, New Journal of Physics, 12, 2010, p103017 Journal Article, 2010 TARA - Full Text

Wang, L., Gao, X., Yan, X., Zhou, J., Gao, Z., Nagase, S., Sanvito, S., Maeda, Y., Akasaka, T., Mei, W.N., Lu, J., Half-metallic sandwich molecular wires with negative differential resistance and sign-reversible high spin-filter efficiency, Journal of Physical Chemistry C, 114, (50), 2010, p21893-21899 Journal Article, 2010

Yu, J.-X., Chen, X.-R., Sanvito, S., Electronic transport across S9 sulfur clusters, Physical Review B - Condensed Matter and Materials Physics, 82, (8), 2010 Journal Article, 2010

Shen, X., Sun, L., Yi, Z., Benassi, E., Zhang, R., Shen, Z., Sanvito, S., Hou, S., Spin transport properties of 3d transition metal(ii) phthalocyanines in contact with single-walled carbon nanotube electrodes, Physical Chemistry Chemical Physics, 12, (36), 2010, p10805-10811 Journal Article, 2010

Zhou, J., Li, H., Lu, J., Luo, G., Lai, L., Qin, R., Wang, L., (...), Sanvito, S., Selection of single-walled carbon nanotubes according to both their diameter and chirality via nanotweezers, Nano Research, 2010, p1-11 Journal Article, 2010 DOI

A. Akande and S. Sanvito, Electric field response of strongly correlated one-dimensional metals: a Bethe-Ansatz density functional theory study, Physical Review B, 82, 2010, p245114- Journal Article, 2010 TARA - Full Text URL DOI

Sanvito, S., Surface science: Seeing the spin through, Nature, 467, (7316), 2010, p664-665 Journal Article, 2010

Thomas Archer, Chaitanya Das Pemmaraju and Stefano Sanvito, Magnetic interaction of Co ions near the {10\bar{1}0} ZnO surface, New Journal of Physics, 12, 2010, p083061 Journal Article, 2010 TARA - Full Text

Wang, Z., Li, H., Liu, Z., Shi, Z., Lu, J., Suenaga, K., Joung, S.-K., Okazaki, T., Gu, Z., Zhou, J., Gao, Z., Li, G., Sanvito, S., Wang, E., Iijima, S., Mixed low-dimensional nanomaterial: 2D ultranarrow MoS2 inorganic nanoribbons encapsulated in quasi-1D carbon nanotubes, Journal of the American Chemical Society, 132, (39), 2010, p13840-13847 Journal Article, 2010

Pemmaraju, CD, Rungger, I, Chen, X, Rocha, AR, Sanvito, S, Ab initio study of electron transport in dry poly(G)-poly(C) A-DNA strands, Physical Review B - Condensed Matter and Materials Physics, 82, (12), 2010, art. no. 125426 Journal Article, 2010 TARA - Full Text

A. Biliæ, . Crljen, B. Gumhalter, J. D. Gale, I. Rungger, and S. Sanvito, Conductance of a phenylene-vinylene molecular wire: Contact gap and tilt angle dependence , Physical Review B, 81, (15), 2010, p155101 Journal Article, 2010 DOI TARA - Full Text URL

Stefano Sanvito, Seeing the spin through, Nature, 467, 2010, p664 - 665 Journal Article, 2010

Guohui Ma, Xin Shen, Lili Sun, Peng Wei, Ruoxing Zhang, Stefano Sanvito, and Shimin Hou, Low-bias conductance of single benzene molecules contacted by direct Au-C and Pt-C bond, Nanotechnology, 10, 2010, p495202- Journal Article, 2010 DOI

Nadjib Baadji, Stefan Kuck, Jens Brede, Germar Hoffmann, Roland Wiesendanger, and Stefano Sanvito, Control led sequential dehydrogenation of single molecules by scanning tunneling microscopy, Physical Review B, 82, 2010, p245114- Journal Article, 2010 URL TARA - Full Text DOI

Shen X, Sun L, Benassi E, Shen Z, Zhao X, Sanvito S, Hou S, Spin filter effect of manganese phthalocyanine contacted with single-walled carbon nanotube electrodes., The Journal of Chemical Physics, 132, (5), 2010, p054703 Journal Article, 2010 URL TARA - Full Text DOI

A.R. Rocha and S. Sanvito, Electronic transport at the nanoscale: Theoretical and computational aspects, Saarbr" ucken (Germany), LAP Lambert Academic Publishing, 2010 Book, 2010

A. Droghetti, C. D. Pemmaraju, and S. Sanvito , Polaronic distortion and vacancy-induced magnetism in MgO, Phys. Rev. B, 81, 2010, p092403 Journal Article, 2010 DOI TARA - Full Text URL

Kalantari-Nejad, R., Bahrami, M., Rafii-Tabar, H., Rungger, I., Sanvito, S., Computational modeling of a carbon nanotube-based DNA nanosensor, Nanotechnology, 21, (44), 2010, part. no. 445501 Journal Article, 2010 DOI

Zhang R, Ma G, Bai M, Sun L, Rungger I, Shen Z, Sanvito S, Hou S, Electronic transport calculations for the conductance of Pt-1,4-phenylene diisocyanide-Pt molecular junctions., Nanotechnology, 21, (15), 2010, p155203 Journal Article, 2010 TARA - Full Text DOI

Lu Wang, , Xingfa Gao, Xin Yan, Jing Zhou, Zhengxiang Gao, Shigeru Nagase, Stefano Sanvito, Yutaka Maeda, Takeshi Akasaka, Wai Ning Mei, and Jing Lu, Half-Metal lic Sandwich Molecular Wires with Negative Differential Resistance and Sign-Reversible High Spin-filter Efficiency., Journal of Physical Chemistry C, 114, 2010, p21893- Journal Article, 2010 DOI

Shen, X., Sun, L., Benassi, E., Shen, Z., Zhao, X., Sanvito, S., Hou, S., Erratum: Spin filter effect of manganese phthalocyanine contacted with single-walled carbon nanotube electrodes (Journal of Chemical Physics (2010) 132 (054703)) , 2010, - art. no. 179901 Miscellaneous, 2010

Hanafin, R., Sanvito, S., Oxygen defect origin of ferromagnetism in ZnCoO, Journal of Magnetism and Magnetic Materials, 322, (9-12), 2010, p1209-1211 Journal Article, 2010 DOI

Tao, K., Rungger, I., Sanvito, S., Stepanyuk, V.S., Quantum conductance of a single magnetic atom: An ab initio study, Physical Review B - Condensed Matter and Materials Physics, 82, (8), 2010, part. no. 085412 Journal Article, 2010 TARA - Full Text DOI

R. Hanafin, C.D. Pemmaraju, T. Archer, and S. Sanvito, Defect-related origin of the ferromagnetism in ZnO:Co., Acta Physica Polonica A, European Conference Physics of Magnetism 2008, Poznañ Poland, June 24-27, 2008, 115, 2009, pp263 Conference Paper, 2009 URL

Atomistic Spin Dynamics in, The Oxford Handbook of Nanoscience and Technology, Oxford, Oxford University Press, 2009, pp167 - 213, [M. Stamenova and S. Sanvito.] Book Chapter, 2009

C. Cao, A. F. Kemper, L. Agapito, J.-W. Zhang, Y. He, A. Rinzler, H.-P. Cheng, X.-G. Zhang, A.R. Rocha, and Stefano Sanvito , Nonequilibrium Green's function study of Pd4-cluster-functionalized carbon nanotubes as hydrogen sensors, Physical Review B, 79, 2009, p075127 Journal Article, 2009 TARA - Full Text DOI

N. Baadji, M. Piacenza, T. Tugsuz, F. Della Sala, G. Maruccio, and S. Sanvito, Electrostatic spin crossover effect in polar magnetic molecules, Nature Materials, 8, 2009, p813 Journal Article, 2009 URL

C.D. Pemmaraju, I. Rungger, and S. Sanvito, Ab initio calculation of the biasdependent transport properties of Mn12 molecules, Physical Review B, 80, 2009, p104422 Journal Article, 2009 URL TARA - Full Text

Szulczewski G, Sanvito S, Coey M, A spin of their own., Nature materials, 8, (9), 2009, p693-5 Journal Article, 2009

A. Droghetti and S. Sanvito, Electron doping and magnetic moment formation in Nand C-doped MgO, Applied Physics Letters, 94, 2009, p252505 Journal Article, 2009 TARA - Full Text DOI

Rouxing Zhang, Guohui Ma, Rui Li, Zekan Qian, Ziyong Shen, Xingyu Zhao, Shimin Hou, and Stefano Sanvito, Effects of spin-orbit coupling on the conductance of molecules contacted with gold electrodes, J. Phys.: Condensed Matter, 21, 2009, p335301 Journal Article, 2009 URL

Novel Materials and Devices for Spintronics in, , MRS Symposium Proceeding Series, Volume 1183, Warrendale, Pennsylvania (USA), Materials Research Society, 2009, [S. Sanvito, O. Heinonen, V. Dediu, and N. Rizzo] Book Chapter, 2009

I. Rungger, O. Mryasov, and S. Sanvito, Resonant electronic states and I-V curves of Fe/MgO/Fe(100) tunnel junctions, Physical Review B, 79, 2009, p094414 Journal Article, 2009 TARA - Full Text DOI

X.Feng, O. Bengone, M. Alouani, I. Rungger, and S. Sanvito, Interface and transport properties of Fe/V/MgO/Fe and Fe/V/Fe/MgO/Fe magnetic tunneling junctions, Phys. Rev. B , 79, 2009, p214432 Journal Article, 2009 TARA - Full Text URL DOI

Sujeet K. Shukla and Stefano Sanvito, Electron transport across electrically switchable magnetic molecules, Physical Review B, 80, 2009, p184429 Journal Article, 2009 DOI TARA - Full Text URL

Andrea Droghetti, Nadjib Baadji, and Stefano Sanvito, MgN: a new promising material for spintronic applications, Physical Review B, 80, 2009, p235310 Journal Article, 2009 URL URL TARA - Full Text

Lin Lai, Jing Lu, Lu Wang, Guangfu Luo, Jing Zhou, Rui Qin, Yu Chen, Hong Li, Zhengxiang Gao, Guangping Li, Wai Ning Mei, Yutaka Maeda, Takeshi Akasaka, and Stefano Sanvito , Magnetism in carbon nanoscrolls: Quasi-half-metals and half-metals in pristine hydrocarbons., Nano Research, 2, 2009, p844 Journal Article, 2009 URL

Kun Tao, V.S. Stepanyuk, W. Hergert, I. Rungger, S. Sanvito, and P. Bruno, Switching a single spin on metal surfaces: ab initio studies, Phys. Rev. Letter, 103, 2009, p057202 Journal Article, 2009 URL DOI TARA - Full Text

C. Morari, A.R. Rocha, S. Sanvito, S. Melinte, and G.-M. Rignanese., Electronic transport properties of 1,1'-ferrocene dicarboxylic acid linked to Al(111) electrodes., ACS Nano, 3, 2009, p4137 Journal Article, 2009 URL

M.M. Fadlallah, C. Schuster, U. Schwingenschl"ogl, T. Wunderlich, and S. Sanvito, Electronic transport calculations for rough interfaces in Al, Cu, Ag, and Au, J. Phys.: Condens. Matter, 21, 2009, p315001 Journal Article, 2009 URL

X. H. Zheng, I. Rungger, Z. Zeng, and S. Sanvito, Effects induced by single and multiple dopants on the transport properties in zigzag-edged graphene nanoribbons, Physics Review B, 80, 2009, p235426 Journal Article, 2009 TARA - Full Text URL DOI

Xin Shen, Zelong Yi, Ziyong Shen, Xingyu Zhao, Jinlei Wu, Shimin Hou, and Stefano Sanvito, The spin lter effect of iron-cyclopentadienyl multidecker clusters: the role of the electrode band structure and the coupling strength, Nanotechnology, 20, 2009, p385401 Journal Article, 2009 URL

Sanvito, S., Heinonen, O., Dediu, V.A., Rizzo, N., Materials Research Society Symposium Proceedings: Preface, Materials Research Society Symposium Proceedings, 1183, 2009 Journal Article, 2009

X.Feng, O. Bengone, M. Alouani, S. Leb`egue, I. Rungger, and S. Sanvito, Effects of structural relaxation on calculations of the interface and transport properties of Fe/MgO(001) tunnel junctions, Phys. Rev. B, 79, 2009, p174414 Journal Article, 2009 TARA - Full Text DOI URL

Greg Szulczewski, Stefano Sanvito, and Michael Coey, A spin of their own, Nature Materials, 8, 2009, p693- Journal Article, 2009 URL

S.Sanvito, C.D. Pemmaraju, Comment on Theoretical Description of Carrier Mediated Magnetism in Cobalt Doped ZnO, Physics Review Letter, 102, 2009, p159701- Journal Article, 2009 URL TARA - Full Text DOI

William Lee, Nicola Jean, Stefano Sanvito, Exploring the limits of the self consistent Born approximation for inelastic electronic transport, Physical Review B, 79, 2009, p085120 Journal Article, 2009 TARA - Full Text URL

C. Toher, I. Rungger, and S. Sanvito, Simulating STM transport in alkanes from first principles, Physical Review B, 79, 2009, p205427 Journal Article, 2009 DOI TARA - Full Text URL

Wei Fan, R.Q. Zhang, A. Reily Rocha, and Stefano Sanvito, Energy alignment induced negative differential resistance: The role of hybrid states in aromatic molecular devices, J. Chem. Phys., 129, 2008, p074710 Journal Article, 2008 URL

G. Q. Li, J. Cai, J. K. Deng, A. R. Rocha, and S. Sanvito, The difference of the transport properties of graphene with corrugation, APPLIED PHYSICS LETTERS, 92, (16), 2008, p163104 Journal Article, 2008 URL DOI

J.M. Rondinelli, N.M. Caffrey, S. Sanvito, and N.A. Spaldin, Electronic properties of bulk and thin film SrRuO3: a search for the metal-insulator transition., Physical Review B , 78, 2008, p155107 Journal Article, 2008 TARA - Full Text DOI URL

Lu Wang, Zixing Cai, Junyu Wang, Jing Lu, Guangfu Luo, Lin Lai, Jing Zhou, Rui Qin, Zhengxiang Gao, Dapeng Yu, Guangping Li, Wai Ning Mei, and Stefano Sanvito, Novel One-Dimensional Organometallic Half Metals: Vanadium- Cyclopentadienyl, Vanadium-Cyclopentadienyl-Benzene, and Vanadium- Anthracene Wires, Nano Letters, 8, 2008, p3640 Journal Article, 2008 URL

T. Archer, R. Hanafin, and S. Sanvito., Magnetism of CoO polymorphs. , Phys. Rev. Lett., 78, 2008, 014431 Journal Article, 2008 URL

J. Peralta-Ramos, A. M. Llois, I. Rungger, and S. Sanvito, I-V curves of Fe/MgO (001) single- and double-barrier tunnel junctions. , Phys. Rev. B, 78, 2008, p024430 Journal Article, 2008 URL TARA - Full Text

Chaitanya Das Pemmaraju, S. Sanvito, and K. Burke. , Polarizability of molecular chains: A self-interaction correction approach. , Phys. Rev. B, 77, 2008, p121204(R) Journal Article, 2008 URL DOI

Li, G.Q., Cai, J., Deng, J.K., Rocha, A.R., Sanvito, S., The difference of the transport properties of graphene with corrugation structure and with flat structure, Applied Physics Letters, 92, (16), 2008 Journal Article, 2008

Nakamura, H., Yamashita, K., Rocha, A.R., Sanvito, S., Efficient ab initio method for inelastic transport in nanoscale devices: Analysis of inelastic electron tunneling spectroscopy, Physical Review B - Condensed Matter and Materials Physics, 78, (23), 2008 Journal Article, 2008

I. Rungger and S. Sanvito., Algorithm for the construction of self-energies for electronic transport calculations based on singularity elimination and singular value decomposition, Phys. Rev. B, 78, 2008, p035407 Journal Article, 2008 TARA - Full Text URL DOI

C. Toher and S. Sanvito., Effects of self-interaction corrections on the transport properties, Phys. Rev. B, 77, 2008, p155402 Journal Article, 2008 URL

Hisao Nakamura, Koichi Yamashita, Alexandre. R. Rocha, and Stefano Sanvito, Eficient ab initio method for inelastic transport in nanoscale devices: Analysis of inelastic electron tunneling spectroscopy, Phys. Rev. B, 78, 2008, p235420 Journal Article, 2008 URL

Andrea Droghetti, C.D. Pemmaraju, and Stefano Sanvito, Predicting d0 magnetism: Self-interaction correction scheme, Physical Review B , 78, 2008, p140404(R) Journal Article, 2008 URL DOI TARA - Full Text

Toher, C., Sanvito, S., Effects of self-interaction corrections on the transport properties of phenyl-based molecular junctions, Physical Review B - Condensed Matter and Materials Physics, 77, (15), 2008 Journal Article, 2008

Zekan Qian, Rui Li, Xingyu Zhao, Shimin Hou, and Stefano Sanvito., Conceptual molecular quantum phase transistor based on first-principles quantum transport calculations, Phys. Rev. Lett. B, 78, 2008, p113301 Journal Article, 2008 URL

H.H. Ralph, H. Scheicher, R. Pandey, A.R. Rocha, S. Sanvito, A. Grigoriev, R. Ahuja, and S.P. Karna., Functionalized nanopore-embedded electrodes for rapid DNA sequencing, J. Phys. Chem. C., 112, 2008, p3456 Journal Article, 2008 URL

Chaitanya Das Pemmaraju, R. Hanafin, T. Archer, B.H. Braun, and S. Sanvito. , Impurity-Ion pair induced high-temperature ferromagnetism in Co-doped ZnO. , Phys. Rev. B, 78, ( ), 2008, p054428 Journal Article, 2008 URL

M. Stamenova, T.N. Todorov, and S. Sanvito, Newtonian origin of the spin motive force in ferromagnetic atomic wires, Phys. Rev. B, 77, 2008, p054439 Journal Article, 2008 URL

S. Hou, Y. Chen, R. Li, J. Ning, X. Shen, Z. Qian, and S. Sanvito. , High transmission in ruthenium-benzene-ruthenium molecular junctions., Chemical Physics, 354, (1-3), 2008, p106 - 111 Journal Article, 2008 URL

Archer, T., Hanafin, R., Sanvito, S., Magnetism of CoO polymorphs: Density functional theory and Monte Carlo simulations, Physical Review B - Condensed Matter and Materials Physics, 78, (1), 2008 Journal Article, 2008

S. Sanvito., Memoirs of a spin., Nature Nanotechnology (News & Views), , 2, 2007, p204-206 Journal Article, 2007 DOI URL

A. R. Rocha, T. Archer, and S. Sanvito. , Search for magnetoresistance in excess of 1000% in Ni point contacts: Density functional calculations., Phys. Rev. B, 76, 2007, p054435 Journal Article, 2007 URL DOI

Fernández-Seivane, L., Fernández-Seivane, F., Oliveira, M.A., Sanvito, S., Ferrer, J., Erratum: On-site approximation for spin-orbit coupling in linear combination of atomic orbitals density functional methods (Journal of Physics Condensed Matter (2006) 18 (7999-8013)), Journal of Physics Condensed Matter, 19, (48), 2007 Journal Article, 2007

C. Das Pemmara ju, T. Archer, R. Hanafin, and S. Sanvito, Investigation of n-type donor defects in Co doped ZnO , J. Magn. Magn. Mater, Proceedings of the Joint European Magnetic Symposia , September 2007, 316, (2), 2007, ppe185 - e187 Conference Paper, 2007 URL DOI

Jing Ning, Rui Li, Zekan Qian, Shimin Hou, A. R. Rocha, and S. Sanvito. , Which orbital contributes to the zero-bias conductance of an Au/1,4-diaminobenzene/Au molecular junction?, Nanotechnology, 18, (34), 2007, p345203-34209 Journal Article, 2007 DOI URL

S. Athanasopoulos, S. W. Bailey, J. Ferrer, V. M. Garcia Su ìarez, C. J. Lambert, A. R. Rocha, and S. Sanvito , Giant Magnetoresistance of Nickel-contacted Carbon Nanotubes, J. Phys.: Condens. Matter, 19, 2007, 042201- Journal Article, 2007 URL DOI

I. Rungger, A.R. Rocha, O. Mryasov, O. Heinonen, and S. Sanvito, Electronic Transport through Fe/MgO/Fe(100) Tunnel Junctions, J. Magn. Magn. Mater., Proceedings of the Joint European Magnetic Symposia , Sept 2007, 316, 2007, pp481 - 483 Conference Paper, 2007 DOI URL

Jing Ning, Rui Li, Xin Shen, Zekan Qian, Shimin Hou, A.R. Rocha and S. Sanvito, First-principles calculation on the zero-bias conductance of a gold/1,4-diaminobenzene/gold molecular junction, Nanotechnology, 18, 2007, p345203- Journal Article, 2007

S. Sanvito. , Injecting and controlling spins in organic materials., J. Mater. Chem, 17, 2007, p4455 Journal Article, 2007 URL DOI

A. Akande and S. Sanvito, Exchange parameters from approximate self-interaction correction scheme, J. Chem. Phys., 127, 2007, p034112- Journal Article, 2007 URL

Jing Ning, Zekan Qian, Rui Li, Shimin Hou, A. R. Rocha, and S. Sanvito, Effect of the continuity of the π-conjugation on the conductance of ruthenium-octene-ruthenium molecular junctions, J. Chem. Phys., 126, 2007, p174706- Journal Article, 2007 DOI URL

Sanvito, S., Organic electronics: Spintronics goes plastic, Nature Materials, 6, (11), 2007, p803-804 Journal Article, 2007

M. Stamenova, S. Sahoo, T.N. Todorov, and Stefano Sanvito, Structure-related effects on the domain wall migration in atomic point contacts, J. Magn. Magn. Mater, Proceedings of the Joint European Magnetic Symposia , 2007, 316, (2), 2007, ppe934 - e936 Conference Paper, 2007 URL DOI

V. Nicolosi, P.D. Nellist, S. Sanvito, E.C. Cosgriff, S. Krishnamurthy, W.J. Blau, M.L.H. Green, D. Vengust, D. Dvorsek, D. Mihailovic, G. Compagnini, J. Sloan, V. Stolo jan, J.D. Carey, S.J. Pennycook, and J.N. Coleman, Observation of van der Waals driven self-assembly of MoSI nanowires into a low symmetry structure using aberration corrected electron microscopy, Adv. Mater, 19, 2007, p543- Journal Article, 2007

S. Sanvito., Spintronics goes plastic, Nature Materials (News & Views), , 6, 2007, p903 Journal Article, 2007 DOI URL

S. Sanvito, Memoirs of a spin., Nature Nanotech, 2, 2007, p204- Journal Article, 2007

A.R. Rocha and S. Sanvito, Resonant magnetoresistance in organic spin-valves., J. Appl. Phys, 101, 2007, p09B102- Journal Article, 2007 URL

V. Nicolosi, P. D. Nellist, S. Sanvito, E. C. Cosgriff, S. Krishnamurthy, W. J. Blau, M. L. H. Green, D. Vengust, D. Dvorsek, D. Mihailovic, G. Compagnini, J. Sloan, V. Stolojan, J. D. Carey, S. J. Pennycook, J. N. Coleman, Observation of van der Waals driven self-assembly of MoSI nanowires into a low-symmetry structure using aberration-corrected electron microscopy , Advanced Materials , 19 , (4), 2007, p543 - 547 Journal Article, 2007 DOI

R. Hanafin and S. Sanvito, Monte Carlo simulations of donor band exchange in (Zn,Co)O, J. Magn. Magn. Mater., Proceedings of the Joint European Magnetic Symposia , September 2007, 316, (2), 2007, pp218 - 220 Conference Paper, 2007 DOI URL

C. Toher and S. Sanvito, Efficient Atomic Self-Interaction Correction Scheme for Nonequilibrium Quantum Transport, Phys. Rev. Lett., 99, 2007, p056801- Journal Article, 2007 URL

Z. Qian, R. Li, S. Hou, Z. Xue, and S. Sanvito., An efficient nonequilibrium Green's function formalism combined with density functional theory approach for calculating electron transport properties of molecular devices with quasi-one-dimensional electrodes, J. Chem. Phys., 127, 2007, p194710 Journal Article, 2007 URL DOI

Sanvito, S., Organic electronics: Memoirs of a spin, Nature Nanotechnology, 2, (4), 2007, p204-206 Journal Article, 2007

T. Archer, C. Das Pemmara ju, and S. Sanvito, Magnetic properties of ZrO$_2$ diluted magnetic semiconductors, J. Magn. Magn. Mater, Proceedings of the Joint European Magnetic Symposia , 316, (2), 2007, ppe188 - e190 Conference Paper, 2007 DOI URL

M. Stamenova, S. Sahoo, C. G. S"anchez, T. N. Todorov, and S. Sanvito., Magnetomechanical interplay in spin-polarized point contacts., Phys. Rev. B, 73, 2006, p094439- Journal Article, 2006 DOI URL

L. Fern ìandez Seivane, M.A. Oliveira, S. Sanvito, and J. Ferrer, On-site approximation for spin-orbit interaction in DFT, J. Phys.: Condens. Matter, 18, 2006, p7999- Journal Article, 2006 DOI URL

C. Das Pemmara ju, T. Archer, D. S ìanchez-Portal, and S. Sanvito, Atomic-orbital-based approximate self-interaction correction scheme for molecules and solids, Phys. Rev. B, 75, 2006, 045101- Journal Article, 2006 URL DOI

I. Rungger and S. Sanvito., First Principles Study of the Phase Transitions of MnAs., MRS Proceedings, MRS Proceedings, 2006 Conference Paper, 2006

N. Jean and S.Sanvito., Inelastic transport in molecular spin valves., Phys. Rev. B, 73, 2006, p094433- Journal Article, 2006 URL DOI

C. O'Reilly, S. Sanvito, F.M.F. Rhen, P. Stamenov, and J.M.D. Coey, Magnetization of electrodeposited nickel: Role of interstitial carbon, J. Appl. Phys, 99, 2006, p08J301- Journal Article, 2006 URL DOI

I. Rungger, A.R. Rocha, O. Mryasov, O. Heinonen, and S Sanvito. , Bias Dependent TMR in Fe/MgO/Fe(100) Tunnel Junctions. , MRS Proceedings, MRS Proceedings, Spring 2006, 2006, pp941E Conference Paper, 2006

Fernández-Seivane, L., Oliveira, M.A., Sanvito, S., Ferrer, J., On-site approximation for spin-orbit coupling in linear combination of atomic orbitals density functional methods, Journal of Physics Condensed Matter, 18, (34), 2006, p7999-8013 Journal Article, 2006

C.O'Reilly, S. Sanvito, FMF Rhen, P. Stamenov, JMD Coey, Magnetization of electrodeposited nickel: Role of interstitial carbon, Journal of Applied Physics, 99, (8), 2006, p08J301 Journal Article, 2006 DOI TARA - Full Text

C. Sanchez, M. Stamenova, S. Sanvito, D.R. Bowler, A.P. Horsfield, and T. Todorov, Molecular conduction: Do time-dependent simulations tel l you more than the Landauer approach?, J. Chem. Phys., 124, (21), 2006, p214708- Journal Article, 2006 DOI URL

I. Rungger and S. Sanvito, Ab initio study on the magnetostructural properties of MnAs, Phys. Rev. B, 74, 2006, p024429 Journal Article, 2006 DOI URL TARA - Full Text

S. Sanvito and A.R. Rocha, Molecular-Spintronics: the art of driving spin through molecules, J. Comput. Theor. Nanosci., 3, 2006, p624- Journal Article, 2006 URL

Jean, N., Sanvito, S., Inelastic transport in molecular spin valves: Calculations using the tight-binding Su-Schrieffer-Heeger model, Physical Review B - Condensed Matter and Materials Physics, 73, (9), 2006 Journal Article, 2006

A.R. Rocha, V.M. Garcia Suarez, S.W. Bailey, C.J. Lambert, J. Ferrer, and S. Sanvito., Spin and Molecular Electronics in Atomically-Generated Orbital Landscapes., Phys. Rev. B,, 73, 2006, p085414- Journal Article, 2006 DOI URL

A. Filippetti, N. A. Spaldin, and S. Sanvito, Strong correlation and ferromagnetism in (Ga,Mn)As and (Ga,Mn)N., J. Magn. Magn. Mater., Proceedings of the Joint European Magnetic Symposia (JEMS' 04) , Apr 2005, 290-291, 2005, pp1391-1394 Conference Paper, 2005 URL DOI

M. S. Ferreira and S. Sanvito, Magnetic proximity effect in carbon nanotubes, J. Magn. Magn. Mater., Proceedings of the Joint European Magnetic Symposia (JEMS' 04) , April 2005,, 290-291, (1), 2005, pp286 - 289 Conference Paper, 2005 URL DOI

C. Das Pemmaraju and S. Sanvito, HfO2: a new direction for intrinsic defect driven ferromagnetism, Phys. Rev. Lett., 94, 2005, p217205- Journal Article, 2005 URL

C. Toher, A. Filippetti, S. Sanvito, and K. Burke. , Self-interaction errors in density functional calculations of electronic transport. , Phys. Rev. Lett., 95, 2005, p146402 Journal Article, 2005 DOI URL

C. Toher, A. Filippetti, S. Sanvito, and K. Burke., Self-interaction errors in density functional calculations of electronic transport, Phys. Rev. Lett., 95, 2005, p146402- Journal Article, 2005

F. Iikawa, M.J.S.P.Brasil, C. Adriano, O.D.D. Couto, C. Giles, P.V. Santos, L.Daerwitz, I. Rungger, and S. Sanvito., Lattice distortion effects on the magneto-structural phase transition of MnAs., Phys. Rev. Lett., 95, (7), 2005, p077205- Journal Article, 2005 URL TARA - Full Text DOI

Das Pemmaraju, C., Sanvito, S., Ferromagnetism driven by intrinsic point defects in HfO2, Physical Review Letters, 94, (21), 2005 Journal Article, 2005

M. Stamenova, S. Sanvito, and T. Todorov., Current-driven magnetic rearrangements in spin-polarized point contacts., Phys. Rev. B, 72, 2005, p134407- Journal Article, 2005 DOI URL

Taddei, F., Sanvito, S.and Lambert, C. J., Material-specific spin filtering in ferromagnet/superconductor ballistic nanojunctions., J. Comput. Theor. Nanosci., 2, 2005, p132- Journal Article, 2005 URL

Taddei, F., Sanvito, S., Lambert, C.J., Point-contact Andreev reflection in ferromagnet/superconductor ballistic nanojunctions, Journal of Computational and Theoretical Nanoscience, 2, (1), 2005, p132-137 Journal Article, 2005

V.M. Garcýa-Suarez, A.R. Rocha, S.W. Bailey, C.J. Lambert, S. Sanvito, and J. Ferrer, Single-channel conductance of H2 molecules attached to platinum or palladium electrodes., Phys. Rev. B, 72, 2005, p045437- Journal Article, 2005 DOI URL

A.R. Rocha, V.M. Garcia Suarez, S.W. Bailey, C.J. Lambert, J. Ferrer, and S. Sanvito., Towards molecular spintronics., Nature Materials, 4, 2005, p335 - 339 Journal Article, 2005 DOI URL

V.M. Garc"ýa-Su"arez, A.R. Rocha, S.W. Bailey, C.J. Lambert, S. Sanvito, and J. Ferrer., Conductance oscillations in zigzag platinum chains - suppression of parity effects., Phys. Rev. Lett., 95, 2005, p256804- Journal Article, 2005 DOI URL

García-Suárez, V.M., Rocha, A.R., Bailey, S.W., Lambert, C.J., Sanvito, S., Ferrer, J., Conductance oscillations in zigzag platinum chains, Physical Review Letters, 95, (25), 2005 Journal Article, 2005

C"espedes, O., Rocha, A.R., Lioret, S., Viret, M., Dennis, C., Gregg, J.F., van Dijken, S., Sanvito, S., Coey, J.M.D., I-V asymmetry and magnetoresistance in nickel nanoconstrictions., J. Magn. Magn. Matter., Proceedings of the International Conference on Magnetism (ICM 2003) , May 2004, 272-276, (1), 2004, pp1571 - 1572 Conference Paper, 2004 URL DOI

Coey, J. M. D. and Sanvito, S., Magnetic semiconductors and half-metals., Journal of Physics D - Applied Physics, 37, 2004, p988-993 Journal Article, 2004 URL DOI

Sanvito, S., (Ga,Mn)As/AlAs digital ferromagnetic heterostructures, J. Magn. Magn. Matter., Proceedings of the International Conference on Magnetism (ICM 2003) , 272-276, 2004, ppe1583 - e1584 Conference Paper, 2004 DOI URL

C"espedes, O., Ferreira, M. S., Sanvito, S., Kociak, M.and Coey, J. M. D., Contact induced magnetism in carbon nanotubes., J. Phys.: Condens. Matter, 16, 2004, pL155-L161 Journal Article, 2004 URL DOI

Michael Coey and Stefano Sanvito, The magnetism of carbon, Physics World, 17, (11), 2004, p33-37 Journal Article, 2004 URL

Computational Spintronics in highly confined systems, volume 42-46 in, editor(s)PIETRO VINCENZINI, ALESSANDRO LAMI, FRANCESCO ZERBETTO , Advances in Science and Technology, Faenza (Italy), Techna Group Publishers, 2004, pp313 - 320, [Sanvito, S. and Rocha, A. R.] Book Chapter, 2004

Sanvito, S., Ab-initio spin transport at the nanoscale, XIV Worlshop on computational materials science, Geremeas (Italy), September 2004, 2004 Invited Talk, 2004

Rocha, A.R., Sanvito, S., Asymmetric I-V characteristics and magnetoresistance in magnetic point contacts, Physical Review B - Condensed Matter and Materials Physics, 70, (9), 2004 Journal Article, 2004

Rocha, A. R., and Sanvito, S., Asymmetric I-V characteristics and magnetoresistance, Phys. Rev. B,, 70, (9), 2004, p235209- Journal Article, 2004 DOI URL

Sanvito, S., Carbon nanotubes go magnetic, 2004, - Miscellaneous, 2004

A. Filippetti, N. A. Spaldin, and S. Sanvito, Self-interaction effects in (Ga,Mn)As and (Ga,Mn)N, Chem. Phys., 309, (1), 2004, p59 - 65 Journal Article, 2004 DOI URL

J.M.D. Coey and S. Sanvito., The magnetism of carbon, Physics World, November, 2004, p33 - 37 Journal Article, 2004 URL

Sanvito, S., 'Computational Spintronics in highly confined systems', 3rd International Conference on Computational Modeling and simulation of materials, Acireale (Italy), June 2004, 2004 Invited Talk, 2004

M. Wierzbowska, D. Sanchez-Portal, and S. Sanvito, Different origin of the ferromagnetic order in (Ga,Mn)As and (Ga,Mn)N, Phys. Rev. B, 70, 2004, p235209- Journal Article, 2004 URL

Ab initio methods for spin transport at nanoscale level. in, Handbook of Computational Nanotechnology, Stevenson Ranch, California, American Scientific Publishers, 2004, [Sanvito, S.] Book Chapter, 2004

Sanvito, S., Computational Spintronics at the Molecular Level, 2004, - Miscellaneous, 2004

Céspedes, O., Rocha, A.R., Lioret, S., Viret, M., Dennis, C., Gregg, J.F., Van Dijken, S., Sanvito, S., Coey, J.M.D., I - V asymmetry and magnetoresistance in nickel nanoconstrictions, Journal of Magnetism and Magnetic Materials, 272-276, 2004, p1571-1572 Journal Article, 2004

Ferreira, M. S. and Sanvito, S., Contact-induced spin polarization in carbon nanotubes., Phys. Rev. B,, 69, (3), 2004, p035407- Journal Article, 2004 URL DOI

Sanvito, S., 'Are (Ga,Mn)As and (Ga,Mn)N really different ?', Psi-K workshop on Diluted Magnetic Semiconductors, Lyon (France), June 2003, 2003 Invited Talk, 2003

Sanvito, S., Ferromagnetism and metallic state in digital (Ga,Mn)as heterostructures., Phys. Rev. B,, 68, (5), 2003, p054425- Journal Article, 2003 DOI URL

Sanvito, S., New spin may give super-fast chips, 2003, - Miscellaneous, 2003

Sanvito, S., 'Ab-initio transport in digital ferromagnetic heterostructures', 2002 Electronic Materials Conference, University of California Santa Barbara, June 2002, 2002 Invited Talk, 2002

Sanvito, S. and Hill, Nicola A. , Prediction of enhanced ferromagnetism in (Ga,Mn)As by intrinsic defect manipulation., J. Magn. Magn. Mater., 238, (2-3), 2002, pp252-257 Conference Paper, 2002 DOI URL

Sanvito, S., 'Diluted magnetic semiconductors for Spintronics applications', TFDOM-3: Magnetic Devices based on thin film multilayers, Trinity College Dublin, July 2002, 2002 Invited Talk, 2002

SAPRA, S, SARMA, DD, SANVITO, S, HILL, NA, INFLUENCE OF QUANTUM CONFINEMENT ON THE ELECTRONIC AND MAGNETIC PROPERTIES OF (GA,MN)AS DILUTED MAGNETIC SEMICONDUCTOR, NANO LETTERS, 2, 2002, p605 - 608 Journal Article, 2002

Sanvito, S., Hill, Nicola A., First principle study of intrinsic defects in (Ga,Mn)As., 242-245, (1), J. Magn. Magn. Mater., 2002, pp441-446 Conference Paper, 2002 DOI URL

Sapra, S., Sarma, D. D., Sanvito, S. and Hill, Nicola A., Influence of quantum confinement on the ferromagnetism of (Ga,Mn)As diluted magnetic semiconductor., Nano Letters, 2, (6), 2002, p605-608 Journal Article, 2002 DOI URL

Sanvito, S., 'Electronic Structures, properties and modeling of CNT', 2002 Invited Talk, 2002

Sanvito, S., Fractional effects in nanotubes explained, 2002, - Miscellaneous, 2002

Sanvito, S., 'Electronic Structures, properties and modeling of CNT', Molecular Electronics and Nanotechnology Summer School 2002, Trinity College Dublin, September 2002, 2002 Invited Talk, 2002

Sapra, S., Sarma, D.D., Sanvito, S., Hill, N.A., Influence of Quantum Confinement on the Electronic and Magnetic Properties of (Ga,Mn)As Diluted Magnetic Semiconductor, Nano Letters, 2, (6), 2002, p605-608 Journal Article, 2002

Sanvito, S., Theurich, G. J., and Hill, Nicola A., Density functional calculations for III-V diluted ferromagnetic semiconductors: A review., J. of Superconductivity and Novel Magnetism,, 15, (1), 2002, p85-104 Journal Article, 2002 DOI URL

Taddei, F., Sanvito, S. and Lambert, C. J., Spin polarized transport in F/S nanojunctions., J. Low. Temp. Phys.,, 124, (1-2), 2001, p305-320 Journal Article, 2001 DOI URL

Sanvito, S., 'First principle study of structural, electronic and transport properties of (Ga,Mn)As based heterostructures', Joint European Magnetic Symposia, 2001, Grenoble (France), August 2001, 2001 Invited Talk, 2001

Sanvito, S., 'Exchange constants in diluted magnetic semiconductors from first principles', WIS-UCSB-EPFL-ETHZ Meeting, 2001, Lausanne (Switzerland), September 2001, 2001 Invited Talk, 2001

Sanvito, S. and Hill, Nicola A., Influence of the local as antisite distribution on ferromagnetism in (Ga,Mn)As., Appl. Phys. Lett.,, 78, (22), 2001, p3493 Journal Article, 2001 URL DOI

Sanvito, S., Ordej"on, P. and Hill, N. A., First principle study of the origin and nature of ferromagnetism in (Ga,Mn)As., Phys. Rev. B, 63, (16), 2001, p165206 Journal Article, 2001 DOI URL

Sanvito, S. and Hill, Nicola A., Ab initio transport theory for digital ferromagnetic heterostructures., Phys. Rev. Lett.,, 87, (26), 2001, p267202 Journal Article, 2001 URL DOI

Taddei, F., Sanvito, S., Lambert, C.J., Enhancement of giant magnetoresistance due to spin mixing in magnetic multilayers with a superconducting contact, Physical Review B - Condensed Matter and Materials Physics, 63, (1), 2001, p124041-124044 Journal Article, 2001

Seviour, R., Sanvito, S., Lambert, C. J. and Jefferson, J. H., Anomalous magnetoresistance of magnetic multilayers., J. Phys.: Cond. Matter, 12, 2000, pL621-L626 Journal Article, 2000 DOI URL

Sanvito, S., Kwon, Y. -K., Tom"anek, D. and Lambert, C. J, Fractional quantum conductance in carbon nanotubes., Phys. Rev. Lett.,, 84, (9), 2000, p1974-7 Journal Article, 2000 DOI URL

Sanvito, S., Lambert, C. J. and Jefferson, J. H., Breakdown of the resistor model of CPP-GMR in magnetic multilayered nanostructures., Phys. Rev. B, 61, (20), 2000, p14225 - 14228 Journal Article, 2000 URL DOI

Quantum transport in inhomogeneous multi-wall nanotubes. in, editor(s)D. Tom"anek and R. J. Enbody , Science and Application of Nanotubes, New York, Kluwer Academic Publishing/Plenum Press, 2000, [Sanvito, S., Kwon, Y. -K., Tom"anek, D. and Lambert, C. J.] Book Chapter, 2000

Sanvito, S. and Hill, Nicola A., Ground state of half-metallic zincblende MnAs., Phys. Rev. B,, 62, (23), 2000, p15553 - 15560 Journal Article, 2000 URL DOI

Taddei, F., Sanvito, S. and Lambert, C. J., Enhancement of GMR due to spin-mixing in magnetic multilayers with a superconducting contact., Phys. Rev. B,, 63, (1), 2000, p12404 Journal Article, 2000 URL DOI

Taddei, F., Sanvito, S., Lambert, C. J.and Jefferson, J. H., Suppression of giant magnetoresistance by a superconducting contact., Phys. Rev. Lett., 82, (24), 1999, p4938 - 4941 Journal Article, 1999 URL DOI

Sanvito, S., Lambert, C.J., Jefferson, J.H., Crossover between the ballistic and diffusive regime of the spin-conductance and giant magnetoresistance in magnetic multilayered nanostructures, Physical Review B - Condensed Matter and Materials Physics, 60, (10), 1999, p7385-7394 Journal Article, 1999

Sanvito. S., Giant Magnetoresistance and Quantum Transport in Magnetic Hybrid Nanostructures., University of Lancaster, 1999 Thesis, 1999

Sanvito, S., Lambert, C. J., Jefferson, J. H. and Bratkovsky, A. M., General Green's function formalism for transport calculations with spd-hamiltonians and giant magnetoresistance in Co and Ni based magnetic multilayers., Phys. Rev. B, 59, 1999, p11936 Journal Article, 1999 URL

Sanvito, S., Lambert, C. J., and Jefferson, J. H. , Systematic study of ballistic GMR in magnetic multilayers through the 3d, 4d and 5d transition metals., J. Magn. Magn. Mater, 203, (1-3), 1999, pp105-107 Conference Paper, 1999 DOI URL

Sanvito, S., Lambert, C. J. and Jefferson, J. H., Crossover between ballistic and diffusive regime of the spin-conductance and CPP-GMR in magnetic multilayered nanostructures., Phys. Rev. B, 60, (10), 1999, p7385 - 7394 Journal Article, 1999 URL DOI

Sanvito, S., Lambert, C. J., and Jefferson, J. H., GMR in 3d, 4d and 5d transition metal multilayers., J. Magn. Magn. Mater, 196-197, (1), 1999, pp101-103 Conference Paper, 1999 DOI URL

Sanvito, S., 'Systematic Study of Ballistic GMR and Conductance in Magnetic Multilayers through the 3d, 4d, and 5d Transition Metals', TMR Meeting 1998 'Phase Coherent Dynamics of Hybrid Nanostructures', Ioannina (Greece), May 1998, 1998 Invited Talk, 1998

Sanvito, S., Lambert, C. J., Jefferson, J. H. and Bratkovsky, A. M., Conductance oscillations in transition metal superlattices., J. Phys.: Cond. Matter, 10, 1998, pL691-L697 Journal Article, 1998 DOI URL

Del Giudice, E., Mele, R., Preparata, G., Sanvito, S. and Fontana, F., A further look at waveguide lasers., IEEE J. Quant. Elect., 34, (12), 1998, p2403-2408 Journal Article, 1998 DOI TARA - Full Text URL

Sanvito, S., QED Coherence in Ferromagnetic Nanoparticles, University of Milan,, 1994 Thesis, 1994

Non-Peer-Reviewed Publications

A. Filippetti, C. D. Pemmaraju, P. Delugas, D. Puggioni, V. Fiorentini, S. Sanvito, A variational pseudo-self-interaction correction approach: ab-initio description of correlated oxides and molecules, 2011 Journal Article, 2011 URL TARA - Full Text

Aaron Hurley, Nadjib Baadji, Stefano Sanvito, A pertubative approach to the Kondo effect in magnetic atoms on nonmagnetic substrates, 2011 Journal Article, 2011 URL TARA - Full Text

Research Expertise

Description

Spin-transport at the atomic scale Density functional study of electronic and transport properties of spintronics materials and in particular of III-V diluted magnetic semiconductors Development of analytical and numerical techniques for quantum electronic transport using ab initio methods Density functional theory methods for strongly correlated electrons Transport properties of magnetic hybrid systems and carbon nanotubes

Projects

  • Title
    • Computational Spintronics at the molecular level
  • Summary
    • 926,705 Euro over 5 years.
  • Funding Agency
    • Science Foundation of Ireland.
  • Title
    • Current induced effects in nanoscale conductors.
  • Summary
    • 214,000 Euro over 3 years.
  • Funding Agency
    • High Education Authority.
  • Title
    • Ab-Initio Methods for strongly correlated diluted magnetic semiconductors.
  • Summary
    • 184,000 Euro over 3 years
  • Funding Agency
    • Enterprise Ireland.
  • Title
    • LDA+U Method for diluted magnetic semiconductors.
  • Summary
    • 5,500 Euro over 1 year.
  • Funding Agency
    • Enterprise Ireland.
  • Title
    • Spin-orbit effects in DFT.
  • Summary
    • 5,500 Euro over 1 year
  • Funding Agency
    • Enterprise Ireland.
  • Title
    • Ab-initio spin transport.
  • Summary
    • 12,600 Euro over 2 years.
  • Funding Agency
    • Royal Irish Academy.
  • Title
    • Molecular Spintronics.
  • Summary
    • 5,400 Euro over 1 year.
  • Funding Agency
    • Trinity College Dublin.

Keywords

Computer Modelling; Condensed Matter; Condensed Matter Theory; Electronic/Optical Materials; Magnetic Materials; Magnetics; Materials Sciences; Mathematical Modelling; Nanotechnology; Physics; Semiconductors; Theoretical Physics

Recognition

Memberships

Member of the Americal Physical Society

Organizer of the symposium on "spin injection into semiconductors" at JEMS 2004

Collaborator for Contemporary Physics

Reviewer for Physical Review B, Physical Review Letters, The European Physical Journal B, Europhysics Letters, Journal of Physics C: Condensed Matter, Semiconductor Science and Technology, Journal of Computational and Theoretical Nanoscience

Organizer of the "Magnetism and spin injection in semiconductors" symposium at the 2004 Joint European Magnetic Symposia (Dresden)

Member of the editorial board of "Journal of Computational and Theoretical Nanoscience"

Co-organizer of the "Spintronics" session at the 2003 Electronic Materials Conference