J. of Superconductivity and Novel
Magnetism 15, 85 (2002)
Density Functional Calculations for III-V Diluted Ferromagnetic Semiconductors:
A Review
S. Sanvito, G.J. Theurich and Nicola A. Hill
In this paper we review the latest achievements of density functional theory
in understanding the physics of diluted magnetic semiconductors. We focus
on transition-metal-doped III-V semiconductors, which show spontaneous
ferromagnetic order at relatively high temperature and good structural
compatibility with existing III-V devices. We show that density functional
theory is a very powerful tool for (i) studying the effects of local doping
defects and disorder on the magnetic properties of these materials, (ii)
predicting properties of new materials, and (iii) providing parameters,
often not accessible from experiments, for use in model Hamiltonian calculations.
Such studies are facilitated by recent advances in numerical implementations
of density functional theory, which make the study of systems with a very
large number of atoms possible.