中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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
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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