| Oxygen-vacancy formation in LaMO(3) (M = Ti, V, Cr, Mn, Fe, Co, Ni) calculated at both GGA and GGA plus U levels | |
| Huang, Wen Lai; Zhu, Qingshan; Ge, Wei; Li, Hongzhong; Huang, WL | |
| 2011-03-01 | |
| Source Publication | COMPUTATIONAL MATERIALS SCIENCE
 |
| ISSN | 0927-0256 |
| Volume | 50Issue:5Pages:1800-1805 |
| Abstract | 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. |
| Keyword | Density Functional Theory Dft Plus u Perovskite Oxygen-vacancy Electronic Structure |
| Subtype | Article |
| WOS Headings | Science & Technology ; Technology |
| DOI | 10.1016/j.commatsci.2011.01.018 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | BRILLOUIN-ZONE INTEGRATIONS ; SOLID-SOLUTIONS ; AB-INITIO ; OXIDES ; STABILITY ; SURFACE |
| WOS Research Area | Materials Science |
| WOS Subject | Materials Science, Multidisciplinary |
| WOS ID | WOS:000288925300028 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Version | 出版稿 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/5061 |
| Collection | 多相复杂系统国家重点实验室 |
| Corresponding Author | Huang, WL |
| Affiliation | Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China |
| Recommended Citation 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,&Huang, WL.(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. |
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| File Name/Size | DocType | Version | Access | License | ||
| 20131106-972-复件 1-s2（845KB） | 期刊论文 | 出版稿 | 限制开放 | CC BY-NC-SA | Application Full Text | |
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