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    题名: Investigation of possible half-metal material on double perovskites Sr2BBO6 (B, B=3d transition metal) using first-principle calculations
    作者: Liu, Y.P.;Chen, S.H.;Tung, J.C.;Wang, Y.K.
    贡献者: 應物所
    关键词: A. Half-metal materials;C. Double perovskites;E. First-principle calculations
    日期: 2012-06
    上传时间: 2015-08-24 15:55:28 (UTC+8)
    摘要: We investigated the possible candidates of half-metal (HM) material in double perovskites structure Sr2BB′O6 (B, B′=3d transition metal). The electronic structure calculations were based on density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA+U approaches, where +U is on-site Coulomb interaction correction. With the consideration of 4 types of magnetic states, i.e. ferromagnetic (FM), ferromagnetic (FiM), antimagnetic (AF) and nonmagnetic (NM), we found 5 promising candidates for half-metallic (HM) materials: Sr2ScCrO6, Sr2TiCrO6, Sr2MnCrO6, Sr2ZnMnO6 and Sr2ZnFeO6.
    關聯: Solid State Communications, 152(11), 968-973
    数据类型: article
    DOI 連結: http://dx.doi.org/10.1016/j.ssc.2012.01.051
    DOI: 10.1016/j.ssc.2012.01.051
    显示于类别:[應用物理研究所 ] 期刊論文

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