First-principles calculation of the vacancy formation energies in LiAl
- 化学化工－已发表论文 
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 density of states and their band structures are also discussed.