Vibrational, elastic properties and sound velocities of ZnGa2O4 spinel

• Published in: Computational materials science 2014-04, Vol.85, p.259-263
• Main Author: Kushwaha, A.K.
• Format: Article
• Language: English
• Subjects: Condensed matter: structure, mechanical and thermal properties; Elastic property; Elasticity, elastic constants; Exact sciences and technology; Lattice dynamics; Mechanical and acoustical properties of condensed matter; Mechanical properties of solids; Phonon states and bands, normal modes, and phonon dispersion; Phonons and vibrations in crystal lattices; Physics; Vibrational property; Zinc gallate spinel
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2013.12.057

•Rigid-ion model is used to calculate the interatomic interactions up to third nearest neighbour for ZnGa2O4 spinel.•We have calculated zone-centre phonon frequencies for ZnGa2O4 spinel.•We have calculated elastic properties, sound velocities and Debye temperature for zinc gallate spinel.•We have discussed the nature of bonding in the zinc gallate spinel.•We have compared our results with experimentally and previously calculated results available in the literature. Rigid ion model is used to calculate the vibrational, elastic properties, sound velocities and Debye temperature of zinc gallate spinel ZnGa2O4. We have also calculated the interatomic interactions up to third nearest neighbours. It is found that the first neighbour interaction is stronger than the second neighbour interaction. We have compared our calculated results with the available experimental and previously calculated data. We find an overall good agreement with the experimental and calculated results available in the literature.