| FeS2能隙的外压微扰调制 |
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| 引用本文： | 肖奇,邱冠周,胡岳华,王淀佐.FeS2能隙的外压微扰调制[J].高压物理学报,2002,16(3):188-193. |
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| 作者姓名： | 肖奇 邱冠周 胡岳华 王淀佐 |
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| 作者单位： | 中南大学矿物系无机材料研究所,湖南长沙,410083 |
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| 基金项目： | 国家杰出青年科学基金(59925412) |
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| 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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| 关 键 词： | 密度泛函理论 电子结构 能隙 调制 |
| 文章编号： | 1000-5773(2002)03-0188-06 |
| 收稿时间： | 2001-07-18; |
| 修稿时间： | 2001年7月18日 |
FeS2 BAND GAP MODULATION UNDER PRESSURE PERTURBATION |
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| XIAO Qi,QIU Guan zhou,HU Yue hua,WANG Dian zuo.FeS2 BAND GAP MODULATION UNDER PRESSURE PERTURBATION[J].Chinese Journal of High Pressure Physics,2002,16(3):188-193. |
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| Authors: | XIAO Qi QIU Guan zhou HU Yue hua WANG Dian zuo |
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| Institution: | Institute of Inorganic Materials, Department of Mineral Processing, Central South University, Changsha 410083, China |
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| Abstract: | The electronic structure of iron pyrite FeS 2 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. |
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| Keywords: | density functional theory(DFT) electronic structure band gap modulation |
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