Materials design for semiconductor spintronics by ab initio electronic-structure calculation

A systematic study for the materials design of III-V and II-VI compound-based ferromagnetic diluted magnetic semiconductors is given based on ab initio calculations within the local spin density approximation. The electronic structures of 3d-transition-metal-atom-doped GaN and Mn-doped InN, InP, InAs, InSb, GaN, GaP, GaAs, GaSb, AlN, AlP, AlAs and AlSb were calculated by the Korringa-Kohn-Rostoker method combined with the coherent potential approximation. It is found that the ferromagnetic ground states are readily achievable in V-, Cr- or Mn-doped GaN without any additional carrier doping treatments, and that InN is the most promising candidate for high-T-C ferromagnet. A simple explanation of the systematic behavior of the magnetic states in III-V and II-VI compound-based diluted magnetic semiconductors is also given. It is also shown that V or Cr-doped ZnS, ZnSe, and ZnTe are ferromagnetic without p- or n-type doping treatment. However, Mn-, Fe-, Co- or Ni-doped ZnS, ZnSe and ZnTe are spin-glass states. V-, Cr-, Fe-, Co-, Ni-doped ZnO without any doping and Mn-doped ZnO with p-type hole doping all shows half-metallic transparent ferromagnetism. (C) 2002 Elsevier Science B.V. All rights reserved.