Origin of antiferromagnetism in coo: a density functional theory study
文献类型：期刊论文
| 作者 | Deng, Hui-Xiong1; Li, Jingbo1; Li, Shu-Shen1; Xia, Jian-Bai1; Walsh, Aron2; Wei, Su-Huai3 |
| 刊名 | Applied physics letters
 |
| 出版日期 | 2010-04-19 |
| 卷号 | 96期号:16页码:3 |
| ISSN号 | 0003-6951 |
| DOI | 10.1063/1.3402772 |
| 通讯作者 | Deng, hui-xiong() |
| 英文摘要 | We have investigated the origin of antiferromagnetism of coo in the rocksalt structure using spin-polarized density functional theory calculations. we find that in the rocksalt structure, the superexchange interaction between the occupied and unoccupied e(g) states plays the dominant role, which leads to an antiferromagnetic ground state, but the system also has a strong direct exchange interaction between the partially occupied minority spin t(2g) states that leads to the unusual situation that the ferromagnetic phase is more stable than most antiferromagnetic configurations. (c) 2010 american institute of physics. [doi:10.1063/1.3402772] |
| WOS关键词 | INITIO MOLECULAR-DYNAMICS ; EXCHANGE ; METALS |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Applied |
| 语种 | 英语 |
| WOS记录号 | WOS:000277020600035 |
| 出版者 | AMER INST PHYSICS |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2427970 |
| 专题 | 半导体研究所 |
| 通讯作者 | Deng, Hui-Xiong |
| 作者单位 | 1.Chinese Acad Sci, Inst Semicond, State Key Lab Superlattices & Microstruct, Beijing 100083, Peoples R China 2.UCL, Dept Chem, London WC1H 0AJ, England 3.Natl Renewable Energy Lab, Golden, CO 80401 USA |
| 推荐引用方式 GB/T 7714 | Deng, Hui-Xiong,Li, Jingbo,Li, Shu-Shen,et al. Origin of antiferromagnetism in coo: a density functional theory study[J]. Applied physics letters,2010,96(16):3. |
| APA | Deng, Hui-Xiong,Li, Jingbo,Li, Shu-Shen,Xia, Jian-Bai,Walsh, Aron,&Wei, Su-Huai.(2010).Origin of antiferromagnetism in coo: a density functional theory study.Applied physics letters,96(16),3. |
| MLA | Deng, Hui-Xiong,et al."Origin of antiferromagnetism in coo: a density functional theory study".Applied physics letters 96.16(2010):3. |
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来源：半导体研究所
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