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二氯二硫脲合镉晶体的电子结构与光学性质的研究

Electron Structure and Optical Properties of Bis-thiourea Cadmium Chloride(BTCC) Crystal
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摘要 采用基于平面波赝势方法(PWP)和局域密度近似(LDA)的第一性原理方法,研究了二氯二硫脲合镉(BTCC)晶体的电子结构,能态密度和线性光学性质。研究表明BTCC晶体属间接带隙晶体,带隙值为3.81 eV;电荷密度分析反映Cd和Cl原子,以及氢键对分子组合以及排列结构有重要影响。采用密度矩阵理论计算了介电常数和折射率,理论结果与实验符合甚佳。 A first-principles study of the electronic structure and the dielectric function of Bisthiourea cadmium chloride（BTCC） was performed.The highly accurate full-potential projected augmented wave（PAW）method was used in the calculation.The calculations indicate that the BTCC is an indirect band gap crystal with the calculated value of 3.81eV.The dielectric function over a wide frequency range has been calculated,and the results are in good agreement with the experiments.
作者 杨俊涛 罗时军
机构地区 湖北汽车工业学院理学系
出处 《湖北汽车工业学院学报》 2010年第1期50-54,共5页 Journal of Hubei University Of Automotive Technology
关键词 电子结构 电荷密度 线性光学性质 electronic structure electron density linear optical properties
分类号 O437 [机械工程—光学工程]
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参考文献25

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湖北汽车工业学院学报
2010年 第1期

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