Improved half-metallic ferromagnetism of transition-metal pnictides and chalcogenides calculated with a modified Becke-Johnson exchange potential
文献类型：期刊论文
| 作者 | Guo, SD ; Liu, BG |
| 刊名 | EPL
 |
| 出版日期 | 2011 |
| 卷号 | 93期号:4 |
| 关键词 | MOLECULAR-BEAM EPITAXY ZINCBLENDE MNAS BAND-STRUCTURE ELECTRON-GAS SEMICONDUCTORS APPROXIMATION INSULATORS GAAS |
| ISSN号 | 0295-5075 |
| 通讯作者 | Guo, SD: Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China. |
| 中文摘要 | We use a density-functional-theory (DFT) approach with a modified Becke-Johnson exchange plus local density approximation (LDA) correlation potential (mBJLDA) (semi-local, orbital-independent, producing accurate semiconductor gaps, see Tran F. and BLAHA P., Phys. Rev. Lett., 102 (2009) 226401) to investigate the electronic structures of zincblende transition-metal (TM) pnictides and chalcogenides akin to semiconductors. Our results show that this potential does not yield visible changes in wide TM d-t(2g) bands near the Fermi level, but makes the occupied minority-spin p-bands lower by 0.25-0.35 eV and the empty (or nearly empty) minority-spin e(g) bands across the Fermi level higher by 0.33-0.73 eV. Consequently, mBJLDA, having no atom-dependent parameters, makes zincblende MnAs become a truly half-metallic (HM) ferromagnet with a HM gap (the key parameter) 0.318 eV, being consistent with experiment. For zincblende MnSb, CrAs, CrSb, CrSe, or CrTe, the HM gap is enhanced by 19-56% compared to LDA and generalized gradient approximation results. The improved HM ferromagnetism can be understood in terms of the mBJLDA-enhanced spin exchange splitting. Copyright (C) EPLA, 2011 |
| 收录类别 | SCI |
| 资助信息 | Nature Science Foundation of China [10874232, 10774180]; Chinese Academy of Sciences [KJCX2.YW.W09-5]; Chinese Department of Science and Technology [2005CB623602] |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/39653]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Guo, SD,Liu, BG. Improved half-metallic ferromagnetism of transition-metal pnictides and chalcogenides calculated with a modified Becke-Johnson exchange potential[J]. EPL,2011,93(4). |
| APA | Guo, SD,&Liu, BG.(2011).Improved half-metallic ferromagnetism of transition-metal pnictides and chalcogenides calculated with a modified Becke-Johnson exchange potential.EPL,93(4). |
| MLA | Guo, SD,et al."Improved half-metallic ferromagnetism of transition-metal pnictides and chalcogenides calculated with a modified Becke-Johnson exchange potential".EPL 93.4(2011). |
入库方式： OAI收割
来源：物理研究所
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