MoSi2能隙的高压调制

MoSi2 Band Gap Modulation at High Pressure

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

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。
- LMTO-ASA方法 /
- 电子结构 /
- 高压
Abstract: The electronic structure of transition metal disilicides MoSi2 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 larger, the cohesion of crystal increases. Should we say that, this result is conflict to the rule of metallization of nonconductors at high pressure.
- LMTO-ASA method /
- electronic structure /
- high pressure