Materials design for semiconductor spintronics by ab initio electronic-structure calculation
Materials design for semiconductor spintronics by ab initio electronic-structure calculation
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DOI：
10.1016/s0921-4526(02)01782-9
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发表时间：
2003-04-01
影响因子：
2.8
通讯作者：
Sato, K
中科院分区：
文献类型：
--
作者：
Katayama-Yoshida, H;Sato, K
基于局域自旋密度近似下的从头计算，对III-V和II-VI系铁磁稀磁半导体的材料设计进行了系统的研究。用Korringa-Kohn-Rostoker方法结合相干势近似计算了3d过渡金属原子掺杂GaN和Mn掺杂的InN、InP、InAs、InSb、GaN、GaAs、GaSb、AlN、AlP、AlAs和AlSb的电子结构。结果表明，在V、Cr或Mn掺杂的GaN中，无需任何额外的载流子掺杂处理，就可以很容易地实现铁磁基态，InN是最有希望的高T-C铁磁体候选者。对III-V和II-VI化合物基稀磁半导体中磁态的系统行为也作了简单的解释。研究还表明，未经p型或n型掺杂处理的掺V或掺铬的硫化锌、硒锌和碲锌都具有铁磁性。而掺锰、铁、钴或镍的硫化锌、硒锌和碲锌都是自旋玻璃态。未掺杂的V、Cr、Fe、Co、Ni掺杂的氧化锌和掺杂了p型空穴的锰掺杂的氧化锌都表现出半金属透明的铁磁性。(C)2002 Elsevier Science B.V.保留所有权利。
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.