FeS2能隙的外压微扰调制

肖奇; 邱冠周; 胡岳华; 王淀佐

doi:10.11858/gywlxb.2002.03.005

FeS2能隙的外压微扰调制

doi: 10.11858/gywlxb.2002.03.005

中南大学矿物系无机材料研究所，湖南长沙 410083

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通讯作者:
肖奇

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出版历程
- 收稿日期: 2001-07-18
- 修回日期: 2001-12-16
- 发布日期: 2002-09-05

FeS2 Ban Gap Modulation under Pressure Perturbation

Institute of Inorganic Materials, Department of Mineral Processing, Central South University, Changsha 410083, China

More Information

Corresponding author: XIAO Qi

摘要

摘要: 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FeS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。
- 密度泛函理论 /
- 电子结构 /
- 能隙 /
- 调制
Abstract: 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 FeS bond becomes shorter. The results are conflict to the rule of metallization of nonconductors at high pressure.
- density functional theory (DFT) /
- electronic structure /
- band gap /
- modulation

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