CAS OpenIR  > 多相复杂系统国家重点实验室
Structures and Energetics of SrFeO2.875 Calculated within the GGA plus U Framework
Huang, Wen Lai; Zhu, Qingshan; Huang, WL
2009-10-01
Source PublicationJOURNAL OF CHEMICAL THEORY AND COMPUTATION
ISSN1549-9618
Volume5Issue:10Pages:2787-2797
AbstractThe 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.
KeywordBrillouin-zone Integrations Density-functional Theory Electronic-structure Magnetic-properties Ab-initio Oxides Simulations Energies Defects Srfeo3
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1021/ct900405j
Indexed BySCI
Language英语
WOS KeywordBRILLOUIN-ZONE INTEGRATIONS ; DENSITY-FUNCTIONAL THEORY ; ELECTRONIC-STRUCTURE ; MAGNETIC-PROPERTIES ; AB-INITIO ; OXIDES ; SIMULATIONS ; ENERGIES ; DEFECTS ; SRFEO3
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000270595800020
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/6574
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,Huang, WL. 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,&Huang, WL.(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.
Files in This Item:
File Name/Size DocType Version Access License
20131226-6-bj0129984(7160KB) 限制开放CC BY-NC-SAApplication Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Huang, Wen Lai]'s Articles
[Zhu, Qingshan]'s Articles
[Huang, WL]'s Articles
Baidu academic
Similar articles in Baidu academic
[Huang, Wen Lai]'s Articles
[Zhu, Qingshan]'s Articles
[Huang, WL]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Huang, Wen Lai]'s Articles
[Zhu, Qingshan]'s Articles
[Huang, WL]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.