Charge, orbital and spin ordering in multiferroic BiMn2O5: density functional theory calculations
文献类型：期刊论文
| 作者 | Li, Neng1,2; Yao, Kailun1,2,3; Gao, Guoying1,2; Sun, Zhaoyu1,2; Li, Liang1,2 |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000290224900042 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 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 |
| 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.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 |
| 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. |
入库方式： OAI收割
来源：金属研究所
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