立方相CdS能带LMTO计算

Calculation of Electronic Structure of Zinc blende CdS

本文利用ＬＭＴＯ－ＡＳＡ方法研究了具有闪锌矿结构的ＣｄＳ的电子能带结构．在计算中，Ｃｄ的４ｄ电子作为价电子考虑，自洽计算得到的平衡晶格常数与测量结果相符合．计算给出了主价带宽度，得出与实验一致的价带特征．能带结构计算表明本文的计算结果与实验符合的较好并和其它理论计算结果相一致．

The linearmuffintin orbital method is used to study the electronicenergyband structure of zincblende CdS. Incorporating the 4d states of Cd into the valence band gives substantially the mainvalencband width, and yields valencband features in agreement with the experiment. The calculated equilibrium lattice constant is in accord with measured result. The fundamental band gap is found to be direct at Γ point. The band structure calculation shows that the present results are in good agreement with experiments and other calculation.