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摘要: 给出了用LMTO-ASA方法计算的共价晶体-SiC的电子结构和物态方程。其压缩比=1.0~2.5。我们在维格纳-赛兹原胞中放入两个空球来模拟原子球的密堆积效果。结果表明,对于开结构体系晶体物性的计算,本方法也是适用的。Abstract: By using LMTO-ASA method, the computational results including electronic structure and EOS of covalent crystal -SiC are presented. The compressibility ranges from 1.0 to 2.5. We put two empty spheres into WS sell to simulate compact-packed situation. It is shown that the used method is adapted for loose-packed crystal.
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Key words:
- electronic structure /
- equation of state /
- atomic sphere
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