Structures and Energetics of SrFeO2.875 Calculated within the GGA plus U Framework
文献类型：期刊论文
| 作者 | Huang, Wen Lai; Zhu, Qingshan |
| 刊名 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION
 |
| 出版日期 | 2009-10-01 |
| 卷号 | 5期号:10页码:2787-2797 |
| 关键词 | BRILLOUIN-ZONE INTEGRATIONS DENSITY-FUNCTIONAL THEORY ELECTRONIC-STRUCTURE MAGNETIC-PROPERTIES AB-INITIO OXIDES SIMULATIONS ENERGIES DEFECTS SRFEO3 |
| ISSN号 | 1549-9618 |
| 通讯作者 | Huang, WL |
| 英文摘要 | The energetics and electronic properties of SrFeO2.875 have been systematically calculated with the fully relaxed atomic positions at both GGA and GGA + U levels, and different spin-polarized configurations have been considered. Many atoms besides the nearest neighbors of the oxygen vacancy have been found to be influenced by the vacancy in terms of positions and electronic structures. The obtained magnetic moments suggest the high-spin character of the Fe 3d electrons, in combination with the larger exchange splitting compared with the crystal field splitting. The local states at the Fermi level are found to be situated within the pi* band in the nonmagnetic case and the sigma* bands in the ferromagnetic and antiferromagnetic cases. The energy values concerning the oxygen-vacancy formation from SrFeO3 to SrFeO2.875 have been deduced with the correction of the O-2 overbinding error and the consideration of the oxygen partial pressure and the temperature. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Chemistry ; Physics |
| 关键词[WOS] | BRILLOUIN-ZONE INTEGRATIONS ; DENSITY-FUNCTIONAL THEORY ; ELECTRONIC-STRUCTURE ; MAGNETIC-PROPERTIES ; AB-INITIO ; OXIDES ; SIMULATIONS ; ENERGIES ; DEFECTS ; SRFEO3 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000270595800020 |
| 公开日期 | 2013-11-29 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/6574]  |
| 专题 | 过程工程研究所_多相复杂系统国家重点实验室 |
| 作者单位 | Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Huang, Wen Lai,Zhu, Qingshan. Structures and Energetics of SrFeO2.875 Calculated within the GGA plus U Framework[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2009,5(10):2787-2797. |
| APA | Huang, Wen Lai,&Zhu, Qingshan.(2009).Structures and Energetics of SrFeO2.875 Calculated within the GGA plus U Framework.JOURNAL OF CHEMICAL THEORY AND COMPUTATION,5(10),2787-2797. |
| MLA | Huang, Wen Lai,et al."Structures and Energetics of SrFeO2.875 Calculated within the GGA plus U Framework".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 5.10(2009):2787-2797. |
入库方式： OAI收割
来源：过程工程研究所
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