Electronic properties and elastic instability of ZnS under pressure

来源 :第三届全国计算原子与分子物理学术会议 | 被引量 : 0次 | 上传用户:zeus2040
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The electronic properties and elastic instability with the zinc-blende (B3) and rocksalt (B1) structures of ZnS under pressure have been investigated using pseudopotential and plane wave basis based on the density functional theory.The calculated zero pressure electronic properties and elastic moduli are in agreement with the experiments.
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