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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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王濮, 等. 系统矿物学(上册). 北京: 地质出版社, 1982: 197. Skriver H L. The LMTO Method. Berlin: Springer, 1984. Cheong B H, Chang K J, Harvin L C. Phys Rev B, 1991, 44: 1053. Chang K J, Harvin L C. Phys Rev B, 1987, 35: 8196. Renteneer P J H, Haeringen W Van. Phys Rev B, 1985, 33: 2831. 滕亚钢, 李绍孟, 张春斌. 高压物理学报, 1991, 5: 263. Hedin L, Lundquist B I. J Phys C, 1971, 4: 2064. Olego D, Cardona M, Vogl P. Phys Rev B, 1982, 25: 3878. -
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