Oxygen-vacancy formation in LaMO(3) (M = Ti, V, Cr, Mn, Fe, Co, Ni) calculated at both GGA and GGA plus U levels
文献类型：期刊论文
| 作者 | Huang, Wen Lai; Zhu, Qingshan; Ge, Wei; Li, Hongzhong |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2011-03-01 |
| 卷号 | 50期号:5页码:1800-1805 |
| 关键词 | Density functional theory DFT plus U Perovskite Oxygen-vacancy Electronic structure |
| ISSN号 | 0927-0256 |
| 通讯作者 | Huang, WL |
| 英文摘要 | The electronic structures of nonmagnetic LaMO(3) and LaMO(2.875) (M = Ti, V. Cr, Mn, Fe, Co, Ni) have been calculated within both the standard GGA and the GGA + U frameworks, and the corresponding energetics for oxygen-vacancy formation were evaluated. The oxygen-vacancy formation modifies the positions of the atoms beyond the nearest neighbors, donating electrons mainly to the adjacent M atoms. However, the extent of the donation localization varies with the M species, changing the displacement directions of the adjacent M atoms. Such findings can be understood on the basis of the electronic structures, and roughly correlated with the 3rd ionization energies of M and La, signaling the validation of the ionic models in the present species. The vacancy formation energy evaluated at both computational levels generally decreases with the increasing M atomic number. (c) 2011 Elsevier B.V. All rights reserved. |
| WOS标题词 | Science & Technology ; Technology |
| 类目[WOS] | Materials Science, Multidisciplinary |
| 研究领域[WOS] | Materials Science |
| 关键词[WOS] | BRILLOUIN-ZONE INTEGRATIONS ; SOLID-SOLUTIONS ; AB-INITIO ; OXIDES ; STABILITY ; SURFACE |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000288925300028 |
| 公开日期 | 2013-11-06 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/5061]  |
| 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,Ge, Wei,et al. Oxygen-vacancy formation in LaMO(3) (M = Ti, V, Cr, Mn, Fe, Co, Ni) calculated at both GGA and GGA plus U levels[J]. COMPUTATIONAL MATERIALS SCIENCE,2011,50(5):1800-1805. |
| APA | Huang, Wen Lai,Zhu, Qingshan,Ge, Wei,&Li, Hongzhong.(2011).Oxygen-vacancy formation in LaMO(3) (M = Ti, V, Cr, Mn, Fe, Co, Ni) calculated at both GGA and GGA plus U levels.COMPUTATIONAL MATERIALS SCIENCE,50(5),1800-1805. |
| MLA | Huang, Wen Lai,et al."Oxygen-vacancy formation in LaMO(3) (M = Ti, V, Cr, Mn, Fe, Co, Ni) calculated at both GGA and GGA plus U levels".COMPUTATIONAL MATERIALS SCIENCE 50.5(2011):1800-1805. |
入库方式： OAI收割
来源：过程工程研究所
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