FeS_2能隙的外压微扰调制

FeS_2 BAND GAP MODULATION UNDER PRESSURE PERTURBATION

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。

The electronic structure of iron pyrite FeS2 under external pressure was studied using self-consistent pseudopotential method based on density-functional theory. The results indicate that, with compressibility increasing, the width of band gap becomes wider, and that the interaction between Fe d electrons and S p electrons is stronger, and length of Fe-S bond becomes shorter. The results are conflict to the rule of metallization of nonconductors at high pressure.