| MoSi2能隙的高压调制 |
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| 引用本文： | 张海峰,李永平.MoSi2能隙的高压调制[J].高压物理学报,1994,8(3):200-204. |
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| 作者姓名： | 张海峰 李永平 |
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| 作者单位： | 中国科技大学物理系，中国科技大学结构分析开放研究实验室，华中师范大学物理系 |
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| 摘 要： | 采用LMTO-ASA方法，对过渡金属MoSi2在高压下的电子结构性质进行了研究，计算中考虑了除自旋-轨道耦合外的所有相对论效应。结果表明：随着压缩度增加，MoSi2小的能隙变宽，Mo的d电子与Si的p电子杂化增强，原子间相互作用增大，晶体在高压下更加紧密结合。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性相反。
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| 关 键 词： | LMTO-ASA方法 电子结构 高压 |
| 收稿时间： | 1993-07-27; |
MoSi_2 BAND GAP MODULATION AT HIGH PRESSURE |
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| ZHANG Hai-Feng,LI Yong-Ping,HUANG Xin-Tang.MoSi_2 BAND GAP MODULATION AT HIGH PRESSURE[J].Chinese Journal of High Pressure Physics,1994,8(3):200-204. |
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| Authors: | ZHANG Hai-Feng LI Yong-Ping HUANG Xin-Tang |
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| Institution: | 1. Department of Physics, University of Science and Technology of China, Hefei 230026, China;2. Structure Research Laboratory, University of Science and Technology of China, Hefei 230026, China;3. Department of Physics, Huazhong Normal University, Wuhan 430070, China |
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| Abstract: | The electronic structure of transition metal disilicides MoSi_2 at high pressure was studied by using LMTO-ASA method.All the relativistic effects except spin-orbit coupling were considered.The results indicate that,with the compressibility increasing,the width of valence band became wider which shows the interaction between Mo d electrons and Si p electrons became larg-er,the cohesion of crystal increases.Should we say that,this result is conflict to the rule of metal-ization of nonconductors at high pressure. |
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| Keywords: | LMTO-ASA method electronic structure high pressure |
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