摘要
为了从理论上阐明材料结构与其特性的关系,应用第一原理方法计算材料的电子状态,可以获得材料的特征参数,从而能够表征、预测甚至设计材料的结构与性能.选择密度泛函理论和基于第一原理的赝势方法,计算得到了Al、Si、BN等的晶格常数、体弹性模量、电子密度分布和能带结构,并介绍了这些基态物理性质在材料科学中成功应用的典型事例.
In order to theoretically elucidate the relationship between properties and structure of materials, the first-principles method is applied to calculate the electronic states and gain characteristic parameters. Therefore, the structure and properties of materials can be characterized, predicted and designed using these parameters. The authors present the calculated results about lattice constants, bulk moduli, valence charge-density and electronic band structure of Al, Si and BN adopting the first-principles method based on density functional theory(DFT) and pseudopotential, and introduce some of successful applications of these parameters in materials science.
出处
《北京工业大学学报》
CAS
CSCD
北大核心
2004年第2期210-213,共4页
Journal of Beijing University of Technology
关键词
第一原理
密度泛函理论
赝势
材料科学
the first-principles
density functional theory(DFT)
pseudopotential
materials science
