IMR OpenIR
Charge, orbital and spin ordering in multiferroic BiMn2O5: density functional theory calculations
Li, Neng1,2; Yao, Kailun1,2,3; Gao, Guoying1,2; Sun, Zhaoyu1,2; Li, Liang1,2
Corresponding AuthorLi, Neng(lineng0724@163.com)
2011
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume13Issue:20Pages:9418-9424
AbstractCharge, 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].
Funding OrganizationNational Natural Science Foundation of China ; Hubei Province Natural Science Foundation of China ; Research Fund for the Dectoral Program of Higher Education of China
DOI10.1039/c0cp02252g
Indexed BySCI
Language英语
Funding ProjectNational 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 Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000290224900042
PublisherROYAL SOC CHEMISTRY
Citation statistics
Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/106167
Collection中国科学院金属研究所
Corresponding AuthorLi, Neng
Affiliation1.Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
2.Huazhong Univ Sci & Technol, Wuhan Natl High Magnet Field Ctr, Wuhan 430074, Peoples R China
3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
Recommended Citation
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Li, Neng]'s Articles
[Yao, Kailun]'s Articles
[Gao, Guoying]'s Articles
Baidu academic
Similar articles in Baidu academic
[Li, Neng]'s Articles
[Yao, Kailun]'s Articles
[Gao, Guoying]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Li, Neng]'s Articles
[Yao, Kailun]'s Articles
[Gao, Guoying]'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.