采用基于密度泛函理论的CASTEP程序软件包,计算了CdTe、ZnTe、Cd0.875Zn0.125Te、ZnAl2Te4相的弹性常数、形成能、热力学性能、电子结构.计算结果表明,4种相都为稳定相,ZnAl2 Te4相的结构稳定性最差,4种相的优先生成顺序为:CdTe、Cd0.875Zn0.125 Te、ZnTe、ZnAl2Te4.
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