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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 PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume50Issue:5Pages:1800-1805
AbstractThe 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.
KeywordDensity Functional Theory Dft Plus u Perovskite Oxygen-vacancy Electronic Structure
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
DOI10.1016/j.commatsci.2011.01.018
Indexed BySCI
Language英语
WOS KeywordBRILLOUIN-ZONE INTEGRATIONS ; SOLID-SOLUTIONS ; AB-INITIO ; OXIDES ; STABILITY ; SURFACE
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:000288925300028
Citation statistics
Cited Times:23[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/5061
Collection多相复杂系统国家重点实验室
Corresponding AuthorHuang, WL
AffiliationChinese 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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