Structural distortion of B1-structured MnO and FeO
文献类型：期刊论文
| 作者 | Zhang, Wei-Bing; Deng, Yong-He; Hu, Yu-Lin; Han, Ke-Li; Tang, Bi-Yu |
| 刊名 | solid state communications
 |
| 出版日期 | 2007-04-01 |
| 卷号 | 142期号:1-2页码:6-9 |
| 关键词 | magnetically ordered materials crystal structure and symmetry high pressure |
| 产权排序 | 2;4 |
| 通讯作者 | 唐璧玉 |
| 英文摘要 | the structural distortion of b1-structured mno and feo under high pressure is investigated using ab initio methods within gga and gga+u approximations. present calculations indicated that the ordinary density-functional calculation overestimated the structural distortion of mno and feo under pressure. when the strong electronic correlations are included in the form of gga + u. a reasonable description of the structural distortion under high pressure can be obtained. the overestimation of exchange interactions in ordinary dft calculations may be the most important reason for the overestimation of structural distortion. (c) 2007 elsevier ltd. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | physics, condensed matter |
| 研究领域[WOS] | physics |
| 关键词[WOS] | brillouin-zone integrations ; total-energy calculations ; augmented-wave method ; high-pressure ; electronic-structure ; static compression ; magnetic-structure ; phase-stability ; lda+u method ; basis-set |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000245497500002 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/99171]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Xiangtan Univ, Minist Educ, Dept Phys, Key Lab Low Dimens Mat & Applicat Technol, Xiangtan 411105, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Wei-Bing,Deng, Yong-He,Hu, Yu-Lin,et al. Structural distortion of B1-structured MnO and FeO[J]. solid state communications,2007,142(1-2):6-9. |
| APA | Zhang, Wei-Bing,Deng, Yong-He,Hu, Yu-Lin,Han, Ke-Li,&Tang, Bi-Yu.(2007).Structural distortion of B1-structured MnO and FeO.solid state communications,142(1-2),6-9. |
| MLA | Zhang, Wei-Bing,et al."Structural distortion of B1-structured MnO and FeO".solid state communications 142.1-2(2007):6-9. |
入库方式： OAI收割
来源：大连化学物理研究所
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