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First-Principles Calculations on the Energetics, Electronic Structures and Magnetism of SrFeO2
Huang, Wen Lai; Huang, WL
2009-12-30
Source PublicationJOURNAL OF COMPUTATIONAL CHEMISTRY
ISSN0192-8651
Volume30Issue:16Pages:2684-2693
AbstractThe electronic and magnetic properties of SrFeO2 with different magnetic configurations have been calculated via the plane-wave pseudopotential density functional theory method, using the experimental lattice parameters. The results give an antiferromagnetic ground state for SrFeO2 with an absolute magnetic moment agreeing very well with the experimental report. In comparison with the counterparts whose magnetic moments are parallel to the c axis, the structures with spin moments parallel to the a (or b) axis exhibit no observable preference in total energy, but show different density distributions of the Fe 3d(x2-y2) and Fe 3d(z2) states. The square-planar crystal field splits the Fe 3d orbitals into a high-level d(x2-y2), a low d(z2) and intermediate d(xy) and d(xz) or d(yz) components. The exchange splitting is larger than the crystal-field splitting, resulting in the high-spin Fe 3d states. Referred to the triplet O-2, the O-vacancy formation energy from SrFeO2 to SrFeO2 has been deduced as well, along with its dependence on the temperature and O-2 partial pressure. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 30: 2684-2693, 2009
KeywordDensity Functional Theory Srfeo2 Electronic Structure Magnetism Oxygen Vacancy
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1002/jcc.21283
Indexed BySCI
Language英语
WOS KeywordBRILLOUIN-ZONE INTEGRATIONS ; AB-INITIO ; DENSITY ; SIMULATIONS ; ENERGIES ; DEFECTS ; CRYSTAL ; OXIDE
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
WOS IDWOS:000271112100012
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/6525
Collection多相复杂系统国家重点实验室
Corresponding AuthorHuang, WL
AffiliationChinese Acad Sci, State Key Lab Multiphase Complex Syst, Inst Proc Engn, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Huang, Wen Lai,Huang, WL. First-Principles Calculations on the Energetics, Electronic Structures and Magnetism of SrFeO2[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2009,30(16):2684-2693.
APA Huang, Wen Lai,&Huang, WL.(2009).First-Principles Calculations on the Energetics, Electronic Structures and Magnetism of SrFeO2.JOURNAL OF COMPUTATIONAL CHEMISTRY,30(16),2684-2693.
MLA Huang, Wen Lai,et al."First-Principles Calculations on the Energetics, Electronic Structures and Magnetism of SrFeO2".JOURNAL OF COMPUTATIONAL CHEMISTRY 30.16(2009):2684-2693.
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