https://doi.org/10.1140/epjb/e2015-60329-5
Regular Article
Ab initio study of the opto-electronic and elastic properties of MgGaxAl(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
The structural, electronic, elastic and optical properties of Ga-doped MgAl2O4 spinel oxides MgGaxAl(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 MgGaxAl(2−x)O4 (x from 0.5 to 1.5) has been examined and it is predicted that MgGa0.5Al1.5O4 has normal spinel configuration, while MgGaAlO4 and MgGa1.5Al0.5O4 have inverse spinel configuration. The lattice constants of MgGaxAl(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.
Key words: Solid State and Materials
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2015