A first-principles plane-wave method with the ultrasoft pseudopotential scheme in the framework of density functional theory is performed to calculate the lattice parameters, the bulk modulus B(0) and its pressure derivative B(0), of the zinc-blende GaAs (ZB-GaAs), rocksalt GaAs (RS-GaAs), CsCl-GaAs, NiAs-GaAs, and wurtzite GaAs (WZ-GaAs). We also calculate the phase transition pressures between different phases, Debye temperatures, and the anisotropies. Our results are consistent with other theoretical results.
参考文献
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%