Open AccessFirst-principles calculation of the vacancy formation energies in LiAl
Author(s) -
Lijuan Chen,
Hou Zhu-Feng,
Zhenye Zhu,
Yang Yong
Publication year - 2003
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.52.2229
Subject(s) - intermetallic , vacancy defect , redistribution (election) , materials science , electronic structure , plane wave , electronic band structure , atomic physics , condensed matter physics , physics , metallurgy , optics , alloy , politics , political science , law
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.