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FeS2能隙的外压微扰调制

DOI: 10.11858/gywlxb.2002.03.005, PP. 188-193

Keywords: 密度泛函理论,电子结构,能隙,调制

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Abstract:

采用基于密度泛函理论的自洽赝势方法,计算了FeS2在外压调制下的电子结构性质。计算结果表明:随着压缩度的增加,外压调制下的Fe—S键长缩短,FeS2小的能隙变宽,Fe的d电子与S的p电子杂化增强,原子间相互作用增大。这一能隙随压力增大而增大的结果,与非导体在高压下金属化的特征相反。

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