Abstract
In this work, both GGA and GGA-1/2 methods were applied to study the effect of inversion degree on the stability, structural, electronic, and optical properties of zinc aluminate (ZnAl2O4). We found that the inversed structure is thermodynamically more stable than the normal one for temperature higher than 1000 °C and the equilibrium value of the degree of inversion depends on temperature. Our results show also that the properties of this material, especially the electronic and optical properties, are very sensitive to the inversion phenomenon. We found that the band gap of ZnAl2O4 is very sensitive to the value of the degree of inversion and this may explain the discrepancy observed in the experimental values reported in literature.
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