First-Principles Calculations on the Energetics, Electronic Structures and Magnetism of SrFeO2

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	First-Principles Calculations on the Energetics, Electronic Structures and Magnetism of SrFeO2
	Huang, Wen Lai
刊名	JOURNAL OF COMPUTATIONAL CHEMISTRY
	2009-12-30
卷号	30 期号:16 页码:2684-2693
关键词	density functional theory SrFeO2 electronic structure magnetism oxygen vacancy
ISSN号	0192-8651
通讯作者	Huang, WL
英文摘要	The 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
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Multidisciplinary
研究领域[WOS]	Chemistry
关键词[WOS]	BRILLOUIN-ZONE INTEGRATIONS ; AB-INITIO ; DENSITY ; SIMULATIONS ; ENERGIES ; DEFECTS ; CRYSTAL ; OXIDE
收录类别	SCI
语种	英语
WOS记录号	WOS:000271112100012
公开日期	2013-11-28
内容类型	期刊论文
版本	出版稿
源URL	[http://ir.ipe.ac.cn/handle/122111/6525]
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, State Key Lab Multiphase Complex Syst, Inst Proc Engn, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Huang, Wen Lai. 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.(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."First-Principles Calculations on the Energetics, Electronic Structures and Magnetism of SrFeO2".JOURNAL OF COMPUTATIONAL CHEMISTRY 30.16(2009):2684-2693.