β－SiC的电子结构和物态方程

ELECTRONIC STRUCTURE AND EOS OF β-SiC

给出了用ＬＭＴＯ－ＡＳＡ方法计算的共价晶体β－ＳｉＣ的电子结构和物态方程。其压缩比σ＝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。

By using LMTO-ASA method, the computational results including eletronic struc-ture and EOS of covalent crystal β-SiC are presented。The compressibility ranges from 1.0 to.We put two empty spheres into WS sell to simulate compact-packed situation。 It is shownthat the used method is adapted for loose-packed crystal.