Abstract
Oxide materials have many unique physical properties, including structural diversity. For example, isovalent Al2O3, Ga2O3, and In2O3 are all important materials for technological applications. Although they have the same chemical composition, their crystal structures are all different. Using first-principles calculations, we investigate the structural stability of these oxides. We show that the structural diversity in oxides is due to a subtle balance between the Coulomb energy and the covalent binding energy in these materials. We find that the observed structural stability trends can be explained by the size of the cation atom and the energies of the cation valence electrons.
Original language | English |
---|---|
Pages (from-to) | 35-39 |
Number of pages | 5 |
Journal | Computational Materials Science |
Volume | 104 |
DOIs | |
Publication status | Published - 15 Jun 2015 |
Externally published | Yes |
Keywords
- Crystal structures
- Group-IIIA metal oxides