Density functional calculations for III-V diluted ferromagnetic semiconductors: A review

• Published in: Journal of superconductivity Vol. 15; no. 1; pp. 85 - 104
• Main Authors: SANVITO, Stefano, THEURICH, Gerhard, HILL, Nicola A
• Format: Conference Proceeding Journal Article
• Language: English
• Published: New York, NY Kluwer/Plenum 01.02.2002
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Density functional theory, local density approximation; Electron states; Exact sciences and technology; Methods of electronic structure calculations; Physics; Band structure; Blende structure; Doping; Theoretical study; Ferromagnetic materials; Electronic density of states; Disorder; Semimagnetic semiconductors; Defects; Electronic structure; Hamiltonians; Spin-orbit interactions; Density functional method; Energy-level splitting; Exchange interactions; Magnetic properties; III-V semiconductors
• ISSN: 0896-1107; 1572-9605
• DOI: 10.1023/A:1014083312066

Authors review the latest achievements of density functional theory in understanding the physics of diluted magnetic semiconductors. Authors 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. Authors show that density functional theory is a 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 large number of atoms possible. 113 refs.