Charge, orbital and spin ordering in multiferroic BiMn2O5: density functional theory calculations

doi:10.1039/c0cp02252g

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	Charge, orbital and spin ordering in multiferroic BiMn2O5: density functional theory calculations
	Li, Neng 2,3; Yao, Kailun 1,2,3; Gao, Guoying 2,3; Sun, Zhaoyu 2,3; Li, Liang 2,3
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2011
卷号	13 期号:20 页码:9418-9424
ISSN号	1463-9076
DOI	10.1039/c0cp02252g
通讯作者	Li, Neng(lineng0724@163.com)
英文摘要	Charge, orbital, and spin ordering of multiferroic BiMn2O5 are investigated by the full-potential linearized augmented plane-wave (FPLAPW) method as implemented in the WIEN2K package. Both the generalized gradient approximation (GGA) as well as GGA plus the one-site Coulomb interaction (GGA+U) methods are considered for the exchange-correlation energy functional. The obtained results show that BiMn2O5 is found stable in ferrimagnetic state with band gap about 1.23 eV. The results suggest that BiMn2O5 contains two kinds of manganese: the ionicity of Mn1 (Mn4+) is + 3.6 with magnetic moment of 2.40 mu B and the ionicity of Mn2 (Mn3+) is + 3.4 with magnetic moment of 3.22 mu B. While charge disproportion between Mn1 and Mn2 is small, the difference between e(g) minority occupancies of Mn3+ and Mn4+ cations is large. Both these two properties give direct evidence of charge ordering. The analysis of the Born effective charge reveals that the partial ferroelectric polarization (P-ele) originates from the charge ordering, which is in agreement with a recent work by Brink and Khomskii [J. Phys.: Condens. Matter, 2008, 20, 434217].
资助项目	National Natural Science Foundation of China[10774051] ; National Natural Science Foundation of China[11074081] ; National Natural Science Foundation of China[11004066] ; Hubei Province Natural Science Foundation of China[2008CDB002] ; Research Fund for the Dectoral Program of Higher Education of China[20090142110063]
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000290224900042
资助机构	National Natural Science Foundation of China ; Hubei Province Natural Science Foundation of China ; Research Fund for the Dectoral Program of Higher Education of China
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/106166]
专题	金属研究所_中国科学院金属研究所
通讯作者	Li, Neng
作者单位	1.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China 2.Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China 3.Huazhong Univ Sci & Technol, Wuhan Natl High Magnet Field Ctr, Wuhan 430074, Peoples R China
推荐引用方式 GB/T 7714	Li, Neng,Yao, Kailun,Gao, Guoying,et al. Charge, orbital and spin ordering in multiferroic BiMn2O5: density functional theory calculations[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2011,13(20):9418-9424.
APA	Li, Neng,Yao, Kailun,Gao, Guoying,Sun, Zhaoyu,&Li, Liang.(2011).Charge, orbital and spin ordering in multiferroic BiMn2O5: density functional theory calculations.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,13(20),9418-9424.
MLA	Li, Neng,et al."Charge, orbital and spin ordering in multiferroic BiMn2O5: density functional theory calculations".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13.20(2011):9418-9424.