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CdTe和HgTe能带结构的第一性原理计算

Keywords: 密度泛函理论快速搜索法FLAPW能带结构碲化镉碲化汞半导体材料

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Abstract:

利用基于第一性原理的FLAPW方法计算了CdTe和HgTe的能带结构和态密度.引进并利用快速搜索法计算了体系平衡时的晶格常数,相对于传统方法,更快速地得到了准确的平衡态的晶格常数.本文在计算得到与实验结果符合很好的能带结构和态密度的同时,对比分析了基于LSDA和GGA计算所得的结果.

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