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黄铜矿型CuCrS2电子结构的第一性原理计算

DOI: 10.7521/j.issn.0454-5648.2014.09.20

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Abstract:

利用基于密度泛函理论的第一性原理研究了黄铜矿CuCrS2的电子结构。结果表明CuCrS2是一种半金属铁磁体,其半金属隙为0.18eV。每个CuCrS2分子的磁矩为3.00μB,Cr原子是分子磁矩的主要贡献者。晶胞体积变化时,各原子磁矩呈现不同的变化趋势,但Cr原子仍为分子磁矩的主要来源,晶胞体积增大5%和10%时,CuCrS2依然能表现出良好的半金属性。

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