ZnO第一性原理计算中两种赝势方法之比较  

The Comparison of Two Pseudopotentials in ZnO First-principles Calculation

作　　者：刘慈仁[1] 雷敏生[1] 

机构地区：[1]江西师范大学物理与通信电子学院

出　　处：《江西科学》2006年第6期424-427,共4页Jiangxi Science

摘　　要：采用基于密度泛函理论的第一性原理方法,应用两种赝势(US-PP和PAW)对纤锌矿结构ZnO晶体结构参数进行研究,计算发现两种赝势的计算结果对不同的领域各有其特点。本文解释了不同赝势导致的结果差异的原因,并给出了第一性原理计算的若干结果。The First - principles with two pseudopotentials method （ US - PP and PAW）based on the density functional theory was applied to investigate the lattice parameters of ZnO crystalloid in wurtzite structure. The computed results reveal that the two pseudopotentials have their respective characteristics for different regions. In this paper we explain the difference about it. Meanwhile,the others results of first - principles calculation are given in this paper as well.

关 键 词：ZNO 第一性原理 赝势 

分 类 号：TM912.9[电气工程—电力电子与电力传动]