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

Abstract

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.