First principles analysis of the stability and diffusion of oxygen vacancies in metal oxides

被引：159
作者：
Carrasco, J
Lopez, N
Illas, F
机构：
[1] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain
[2] Univ Barcelona, Ctr Especial Recerca Quim Teor, E-08028 Barcelona, Spain
来源：
PHYSICAL REVIEW LETTERS | 2004年 / 93卷 / 22期
关键词：
D O I：
10.1103/PhysRevLett.93.225502
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
Oxygen vacancies in metal oxides are known to determine their chemistry and physics. The properties of neutral oxygen vacancies in metal oxides of increasing complexity (MgO, CaO, alpha-Al2O3, and ZnO) have been studied using density functional theory. Vacancy formation energies, vacancy-vacancy interaction, and the barriers for vacancy migration are determined and rationalized in terms of the ionicity, the Madelung potential, and lattice relaxation. It is found that the Madelung potential controls the oxygen vacancy properties of highly ionic oxides whereas a more complex picture arises for covalent ZnO.
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页数：4
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