中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Theoretical Insights on the Electron Doping and Curie Temperature in La-Doped Sr(2)CrWO(6)

文献类型:期刊论文

作者Wang J ; Meng J ; Wu ZJ
刊名journal of computational chemistry
出版日期2011
卷号32期号:15页码:3313-3318
关键词INITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD DOUBLE PEROVSKITES BASIS-SET MAGNETORESISTANCE TRANSITION SR2CRREO6 TRANSPORT METALS
ISSN号0192-8651
通讯作者wang j
中文摘要the structure and electronic and magnetic properties of la(x)sr(2-x)crwo(6) (x = 0.0, 0.5, 1.0, 1.5, 2.0) were investigated by using the density functional theory. with the increase of la doping, the extra electrons are injected into w 5d orbitals, which makes the spin moments of w increase. in addition, the calculated curie temperature and total magnetic moments decrease with the increase of the electron doping, in agreement with the experimental observation. this also means that the decrease of curie temperature with the electron doping is intrinsic. half metallic properties are obtained for x = 0.0, 0.5, 1.5, and 2.0, whereas for x = 1.0, the compound is semiconducting. (c) 2011 wiley periodicals, inc. j comput chem 32: 3313-3318, 2011
收录类别SCI收录期刊论文
语种英语
公开日期2012-06-08
源URL[http://ir.ciac.jl.cn/handle/322003/44211]  
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
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GB/T 7714
Wang J,Meng J,Wu ZJ. Theoretical Insights on the Electron Doping and Curie Temperature in La-Doped Sr(2)CrWO(6)[J]. journal of computational chemistry,2011,32(15):3313-3318.
APA Wang J,Meng J,&Wu ZJ.(2011).Theoretical Insights on the Electron Doping and Curie Temperature in La-Doped Sr(2)CrWO(6).journal of computational chemistry,32(15),3313-3318.
MLA Wang J,et al."Theoretical Insights on the Electron Doping and Curie Temperature in La-Doped Sr(2)CrWO(6)".journal of computational chemistry 32.15(2011):3313-3318.

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来源:长春应用化学研究所

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