The effect of alloy disorder on direct and indirect band-gap energies in CdSxTe1-x semiconducting alloys has been investigated. The calculations are performed using a pseudopotential approach within the virtual crystal approximation (VCA). In the simplest approximation based on the VCA, the fundamental band-gap bowing of CdSxTe1-x is found to be in disagreement with that of experiment. The value of this bowing is highly improved by taking into account the compositional disorder effect (i.e. going beyond the VCA).

中文翻译：

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CdSxTe1-x合金的带隙弯曲超过了虚拟晶体的逼近

研究了合金无序度对CdSxTe1-x半导体合金的直接和间接带隙能的影响。使用虚拟晶体逼近（VCA）中的伪电位方法执行计算。在基于VCA的最简单近似中，发现CdSxTe1-x的基本带隙弯曲与实验不一致。考虑到成分无序效应（即超出VCA），可以大大提高这种弯曲的价值。