利用第一性原理赝势法，采用6层原子层的层晶模型研究了完整铜表面、含空位缺陷表面的性质。
Ab initio calculations are performed, using a slab model with 6 atom-layers, to investigate the character of clean surface, surface with vacancy.
本文应用基于密度泛函理论的第一性原理赝势法，较系统地研究了铜体相和表面相，以及锂离子在铜薄膜中的扩散行为。
Based on the density functional theory, the first principles calculation was performed to investigate the bulk, surface copper and the diffusion in the copper thin film.
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 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.
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。
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.
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