...etcher-Goldfarb-Shanno)算法对晶体模型进行结构优化,计算是基于密度泛函理论,采用第一性原理赝势法 (Pseudopotential Method)进行的,选择的是软件中的超软赝势包(Ultrasoft Pseudopotential),自洽计算的收敛精度为高精度收敛(Ultra-Fine)。
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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.
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