Ab initio study of the opto-electronic and elastic properties of MgGa x Al (2 − x) O 4

ZhiBin Chen, Honglin Tan (), Lan Yu and Chao Xiang

The European Physical Journal B: Condensed Matter and Complex Systems, 2015, vol. 88, issue 11, 1-8

Abstract: The structural, electronic, elastic and optical properties of Ga-doped MgAl 2 O 4 spinel oxides MgGa x Al (2−x) O 4 (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 x Al (2−x) O 4 (x from 0.5 to 1.5) has been examined and it is predicted that MgGa 0.5 Al 1.5 O 4 has normal spinel configuration, while MgGaAlO 4 and MgGa 1.5 Al 0.5 O 4 have inverse spinel configuration. The lattice constants of MgGa x Al (2−x) O 4 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. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2015

Keywords: Solid State and Materials (search for similar items in EconPapers)
Date: 2015
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DOI: 10.1140/epjb/e2015-60329-5

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