First-principles investigation of the electronic structure and magnetism of eskolaite
文献类型：期刊论文
| 作者 | Xue Hai-Yun ; Xue Chun-Lai ; Cheng Bu-Wen ; Yu Yu-De ; Wang Qi-Ming |
| 刊名 | chinese physics b
 |
| 出版日期 | 2009 |
| 卷号 | 18期号:6页码:2551-2556 |
| 中文摘要 | the electronic structure and magnetism of eskolaite are studied by using first-principles calculations where the on-site coulomb interaction and the exchange interaction are taken into account and the lsda+u method is used.the calculated energies of magnetic configurations are very well fitted by the heisenberg hamiltonian with interactions in five neighbour shells; interaction with two nearest neighbours is found to be dominant. the neel temperature is calculated in the spin-3/2 pair-cluster approximation. it is found that the measurements are in good agreement with for the values of u and j that are close to those obtained within the constrained occupation method.the band gap is of the mott-hubbard type. |
| 英文摘要 | the electronic structure and magnetism of eskolaite are studied by using first-principles calculations where the on-site coulomb interaction and the exchange interaction are taken into account and the lsda+u method is used.the calculated energies of magnetic configurations are very well fitted by the heisenberg hamiltonian with interactions in five neighbour shells; interaction with two nearest neighbours is found to be dominant. the neel temperature is calculated in the spin-3/2 pair-cluster approximation. it is found that the measurements are in good agreement with for the values of u and j that are close to those obtained within the constrained occupation method.the band gap is of the mott-hubbard type.; 于2010-11-23批量导入; zhangdi于2010-11-23 12:59:37导入数据到semi-ir的ir; made available in dspace on 2010-11-23t04:59:38z (gmt). no. of bitstreams: 1 3616.pdf: 293350 bytes, checksum: b616df997fb5b43728ce20831b06d666 (md5) previous issue date: 2009; the earmarked grant for research from the research grants council of hksar, china; institute of semiconductors,chinese academy of sciences |
| 学科主题 | 光电子学 |
| 收录类别 | CSCD |
| 资助信息 | the earmarked grant for research from the research grants council of hksar, china |
| 语种 | 英语 |
| 公开日期 | 2010-11-23 ; 2011-04-28 |
| 源URL | [http://ir.semi.ac.cn/handle/172111/15645]  |
| 专题 | 半导体研究所_中国科学院半导体研究所（2009年前） |
| 推荐引用方式 GB/T 7714 | Xue Hai-Yun,Xue Chun-Lai,Cheng Bu-Wen,et al. First-principles investigation of the electronic structure and magnetism of eskolaite[J]. chinese physics b,2009,18(6):2551-2556. |
| APA | Xue Hai-Yun,Xue Chun-Lai,Cheng Bu-Wen,Yu Yu-De,&Wang Qi-Ming.(2009).First-principles investigation of the electronic structure and magnetism of eskolaite.chinese physics b,18(6),2551-2556. |
| MLA | Xue Hai-Yun,et al."First-principles investigation of the electronic structure and magnetism of eskolaite".chinese physics b 18.6(2009):2551-2556. |
入库方式： OAI收割
来源：半导体研究所
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