The effect of degree of inversion on the electronic and optical properties of ZnAl2O4: A first-principles study

被引：2
作者：
Lahmer, M. A. [1 ]
机构：
[1] Univ Jijel, Fac Exact Sci & Informat, Dept Phys, Jijel 18000, Algeria
来源：
COMPUTATIONAL CONDENSED MATTER | 2023年 / 37卷
关键词：
Inversion; Interstitial; Spinel oxide; First-principles; SPINEL OXIDES; ELECTRICAL-CONDUCTIVITY; CATION DISTRIBUTIONS; IONIC-RADII; TEMPERATURE; STABILITY; ALUMINATE;
D O I：
10.1016/j.cocom.2023.e00857
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
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 degrees 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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页数：7
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