摘要
该文主要介绍了利用第一性原理计算软件开展的材料设计和计算工作,第一性原理计算的结果分析要点。主要是从电荷密度图、能带结构、态密度等三个方面进行讨论。
Materials design and calculation based on the first-principles software are studied in this paper. The paper gives are review of charge density, Energy Band Structure, Density of States based on the first-principles theory.
作者
李骥
张凤英
王阳
LI Ji1, ZHANG Feng-ying2, WANG Yang1 (1.Foundational Department, Aviation University of Air Force, Changchun 130022, China; 2.College of Chengxian, Southeast University, Nanjing 210088, China)
出处
《电脑知识与技术（过刊）》
2010年第14期3785-3786,共2页
Computer Knowledge and Technology
关键词
第一性原理
电荷密度图
能带结构
态密度
the first-principles
charge density
energy Band Structure
density of States
