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中国物理学会期刊

LiAl中空位形成能的第一原理计算

CSTR: 32037.14.aps.52.2229

First-principles calculation of the vacancy formation energies in LiAl

CSTR: 32037.14.aps.52.2229
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  • LiAl是一种非常典型和有重要用途的金属间化合物.采用平面波展开和第一原理赝势法,计算了LiAl化合物中Li空位和Al空位的形成能和空位周围的原子弛豫,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.

     

    The LiAl is a typical intermetallic compound which has many important applications. We have employed the first-principles pseudopotentials and the plane wave energy band method to calculate the vacancy formation energies of Li and Al vacancies in LiAl intermetallic compound as well as the atomic relaxations around the vacancies. The charge redistribution around the vacancies, electronic densi ty of states and their band structures are also discussed.

     

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