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中国物理学会期刊

硫族化合物半导体CdSe,CdTe和SnSe的电子结构

CSTR: 32037.14.aps.39.437

ELECTRONIC STRUCTURE OF CHALCOGEN COMPOUNDS CdSe, CdTe AND SnSe

CSTR: 32037.14.aps.39.437
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  • 本文在局域密度近似下利用从第一原理出发的标量相对论(scalar-relativistic)自洽LMTO-ASA方法,计算了CdSe,CdTe和SnSe的能带结构。计算中在高对称间隙点引入“空球”,晶体势的非球对称分量也得到了适当的考虑。计算结果与其它非自洽计算结果及实验结果进行了比较和讨论。

     

    The electronic structure of CdSe, CdTe and SnSe are studied using the first-principle scalar-relativistic LMTO-ASA method in the local-density approximation. In the calculation, extra "empty" spheres are introduced on high-symmetry interstitial sites in zinc-blende crystal structure and NaCl crystal structure, and a correction for the leading non-spherical component of the crystal potential is incorporated. The calculated results are compared with the experiment and other non-self consistent calculation.

     

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