Eur. Phys. J. B (2015) 88: 281
https://doi.org/10.1140/epjb/e2015-60329-5

Regular Article

Ab initio study of the opto-electronic and elastic properties of MgGa_xAl_{(2 − x)}O₄

Faculty of Material Science and Engineering, Kunming University of Science and Technology, Kunming 650093, P.R. China

^a e-mail: 852419171@qq.com

Received: 27 April 2015
Received in final form: 19 August 2015
Published online: 2 November 2015

Abstract

The structural, electronic, elastic and optical properties of Ga-doped MgAl₂O₄ spinel oxides MgGa_xAl_(2−x)O₄ (x from 0 to 1.5) have been studied using the pseudopotential plane-wave approach based on density functional theory. The ground state of MgGa_xAl_(2−x)O₄ (x from 0.5 to 1.5) has been examined and it is predicted that MgGa_0.5Al_1.5O₄ has normal spinel configuration, while MgGaAlO₄ and MgGa_1.5Al_0.5O₄ have inverse spinel configuration. The lattice constants of MgGa_xAl_(2−x)O₄ increase with increasing x, while the internal parameter decreases. Calculations of the elastic properties show that these compounds are mechanically stable. The optical properties show that these materials are all transparent in the visible wavelengths region.