Based on density functional perturbation theory (DFPT) and combined with the norm-conserving pseudopotential method, the lattice dynamic simulation is presented.
基于密度泛函微扰理论(DFPT)结合模守恒赝势方法进行晶格动力学模拟。
The results show that in ab initio method the choice of pseudopotential has great influence, and different basis function leads to different lattice constant in si material.
计算结果表明，在第一性原理计算方法中，赝势的选用和基函数的确定对计算结果起很大影响，不同的基函数对应不同的硅单晶的晶格常数。
The structural stabilities and electronic structures of W atomic chains are studied by employing first-principles plane wave pseudopotential method based on the density functional theory.
使用基于密度泛函理论的第一原理平面波赝势法，研究了W原子链的结构稳定性和电子结构性质。
First principles and pseudopotential approaches have been used to investigate band structures and pressure dependence of the band-gaps of ordered zincblende Ge_(50)Sn_(50)alloy up to 9 GPa.
使用第一性原理和赝势方法研究了Ge_（50）Sn_（50）有序合金直到9GPa压力下的能带结构和带隙的压力依赖性。
First principles and pseudopotential approaches have been used to investigate band structures and pressure dependence of the band-gaps of ordered zincblende Ge_(50)Sn_(50)alloy up to 9 GPa.
使用第一性原理和赝势方法研究了Ge_（50）Sn_（50）有序合金直到9GPa压力下的能带结构和带隙的压力依赖性。
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