Plane-wave pseudopotential study on mechanical and electronic properties for IV and III-V crystalline phases with zinc-blende structure
Plane-wave pseudopotential study on mechanical and electronic properties for IV and III-V crystalline phases with zinc-blende structure
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DOI：
10.1103/physrevb.66.235111
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发表时间：
2002-12
影响因子：
3.7
通讯作者：
S. Q. Wang;H. Ye
中科院分区：
文献类型：
--
作者：
S. Q. Wang;H. Ye
Norm conserving pseudopotentials have been generated for the light actinides (Th-Np) and the plane waves + pseudopotential formalism has been used to study their crystal structures at zero temperature as a function of pressure. The often complex alpha phases of these elements have been fully relaxed, and we have used a thorough treatment of spin-orbit coupling. The zero-pressure zero-temperature equilibrium volumes and bulk moduli are consistent with previous all-electron full-potential calculations, and, up to uranium, in excellent agreement with experiment. This is also the case for cell parameters and pressure-induced phase transitions. It is likely that, from neptunium on, a more careful treatment of electronic correlations and/or relativistic effects is necessary to reproduce the experimental data with the same precision.
