原子与分子物理学报
原子與分子物理學報
원자여분자물이학보
Journal of Atomic and Molecular Physics
2015年
5期
859-864
,共6页
LiF%高压%空位形成能%第一性原理计算
LiF%高壓%空位形成能%第一性原理計算
LiF%고압%공위형성능%제일성원리계산
LiF%Pressure%Vacancy formation energies%Frist-principles calculation
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102 GPa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。
採用平麵波展開和基于密度汎函理論框架下的第一性原理贗勢法，計算瞭102 GPa下LiF化閤物中Li空位和F空位的形成能及空間週圍的原子弛豫，討論瞭空位形成時電荷密度的重新分佈，相應的電子態密度以及能帶結構等性質。結果錶明：LiF晶體中F空位的形成能比大于Li空位的形成能；F空位對LiF晶體的電子結構等性質的影響要比Li空位的大。
채용평면파전개화기우밀도범함이론광가하적제일성원리안세법，계산료102 GPa하LiF화합물중Li공위화F공위적형성능급공간주위적원자이예，토론료공위형성시전하밀도적중신분포，상응적전자태밀도이급능대결구등성질。결과표명：LiF정체중F공위적형성능비대우Li공위적형성능；F공위대LiF정체적전자결구등성질적영향요비Li공위적대。
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.
