LiF中空位形成能的第一性原理计算  

First-principles calculation of the vacancy formation energies in LiF

作　　者：何旭[1] 杜泉[2] 

机构地区：[1]成都纺织高等专科学校基础教学部,成都611731 [2]西华大学物理与化学学院,成都610039

出　　处：《原子与分子物理学报》2015年第5期859-864,共6页Journal of Atomic and Molecular Physics

基　　金：四川省教育厅重点项目(P09234)资助课题

摘　　要：采用平面波展开和基于密度泛函理论框架下的第一性原理赝势法,计算了102GPa下LiF化合物中Li空位和F空位的形成能及空间周围的原子弛豫,讨论了空位形成时电荷密度的重新分布,相应的电子态密度以及能带结构等性质.结果表明:LiF晶体中F空位的形成能比大于Li空位的形成能;F空位对LiF晶体的电子结构等性质的影响要比Li空位的大.We have employed the first-principles pseudopotentials and the plane wave energy band method to cal- culate the vacancy formation energies of F and Li vacancies in LiF intermetallic compound as well as the atomic relaxations around the vacancies. The charge redistribution around the vacancies and the electronic density of states are also discussed. The calculated results indicate that formation energy of F vacancy is bigger than that of Li vacancy in LiF crystal, and the effects on the electronic structure and other properties of LiF crystal due to F space are larger than those due to Li space.

关 键 词：LIF 高压 空位形成能 第一性原理计算 

分 类 号：O469.2[理学—凝聚态物理]