Elastic, electronic, optical, and spectroscopic properties of β-AgMO2 (M = Al and Ga): First-principles calculations

The elastic, electronic, optical, and spectroscopic properties of β-AgMO2 (M = Al and Ga) are calculated using a pseudo-potential plane wave method. The use of the non-local hybrid functional B3LYP leads to considerably improved electronic properties compared to standard GGA/LDA approaches. Single-crystal elastic stiffness values were calculated and the polycrystalline elastic moduli were estimated utilizing Voigt-Reuss-Hill approximation. The linear optical functions such as dielectric function, conductivity function, and refractive index were obtained and analyzed on the basis of electronic band structures. On the other hand, the core-level spectroscopy was also simulated. The theoretically obtained results could be suggestions for future experiments. ©2014 Elsevier B.V. All rights reserved.