原子与分子物理学报Issue(5)：859-864,6.DOI:103969/j.issn.1000-0364.2015.10.023
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
摘要
Abstract
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Key words
LiF/Pressure/Vacancy formation energies/Frist-principles calculation分类
数理科学引用本文复制引用
何旭,杜泉..LiF中空位形成能的第一性原理计算[J].原子与分子物理学报,2015,(5):859-864,6.基金项目
四川省教育厅重点项目(P09234)资助课题 （P09234）
