Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1563520 | Computational Materials Science | 2009 | 4 Pages |
Abstract
We report the structural property, elasticity, and electronic structure of γ-LiAlO2 from ab initio density functional theory calculations. The calculated structural parameters of γ-LiAlO2 at equilibrium are in good agreement with the available experimental data. The independent elastic constants of γ-LiAlO2 are derived from the second derivative of total energy as a function of strain. From the calculated independent elastic constants of γ-LiAlO2, we predict the elastic modulus and discuss the mechanical stability. Our results show that γ-LiAlO2 is an insulator with a direct band gap. The bonding between Al and O atoms exhibits significant covalent characteristic, whereas the Li–O bonding is predominant ionic.
Related Topics
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Authors
S.Q. Wu, Z.F. Hou, Z.Z. Zhu,