Charge, orbital, and magnetic ordering in YBaFe2O5 from first-principles calculations
文献类型:期刊论文
作者 | Hao XF ; Xu YH ; Lv MF ; Zhou DF ; Wu ZJ ; Meng J |
刊名 | inorganic chemistry
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出版日期 | 2008 |
卷号 | 47期号:11页码:4734–4739 |
关键词 | WAVE METHOD |
ISSN号 | 0020-1669 |
通讯作者 | meng j |
中文摘要 | first principles calculations using the augmented plane wave plus local orbitals method, as implemented in the wien2k code, have been used to investigate the electronic and magnetic properties of ybafe2o5, especially as regards the charge-orbital ordering. although the total 3d charge disproportion is rather small, an orbital order parameter defined as the difference between t(2g) orbital occupations of fe2+ and fe3+ cations is large (0,73) and gives unambiguous evidence for charge and orbital ordering: strong hybridization between o 2p and fe e(g) states results in the nearly complete loss of the separation between the total charges at the fe2+ and fe3+ atoms. |
收录类别 | SCI |
语种 | 英语 |
WOS记录号 | WOS:000256255000041 |
公开日期 | 2010-04-14 |
源URL | [http://ir.ciac.jl.cn/handle/322003/10959] ![]() |
专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
推荐引用方式 GB/T 7714 | Hao XF,Xu YH,Lv MF,et al. Charge, orbital, and magnetic ordering in YBaFe2O5 from first-principles calculations[J]. inorganic chemistry,2008,47(11):4734–4739. |
APA | Hao XF,Xu YH,Lv MF,Zhou DF,Wu ZJ,&Meng J.(2008).Charge, orbital, and magnetic ordering in YBaFe2O5 from first-principles calculations.inorganic chemistry,47(11),4734–4739. |
MLA | Hao XF,et al."Charge, orbital, and magnetic ordering in YBaFe2O5 from first-principles calculations".inorganic chemistry 47.11(2008):4734–4739. |
入库方式: OAI收割
来源:长春应用化学研究所
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