First principles calculations of structural, electronic and optical properties of zinc aluminum oxide

A first principles study of structural, electronic and optical properties of zinc aluminum oxide (ZnAl2O4) by means of the full potential linear augmented plane wave method is presented. The local density approximation is used for the exchange-correlation potential. A direct band gap of 4.19 eV, in agreement with experiment (E-g=3.9 eV), was determined. ZnAl2O4 is transparent in the visible spectral region; the excitonic transition associated with the fundamental band gap is 4.17 eV. The refractive index value is 1.74 in the ultraviolet spectral region. (C) 2012 Elsevier Ltd. All rights reserved.