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。
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.
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.
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.
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