Electronic Structure, Elastic, and Thermodynamic Properties of AgMO3 (M = Nb, Ta)

Abstract

The electronic structure and elastic and thermodynamic properties of the AgMO₃ (M = Nb, Ta) were investigated using first-principles calculations. The lattice parameters and volumes are in reasonable agreement with the experimental results. The calculated Cauchy’s pressure, Poisson’s ratio, and B/G ratio confirm the ductile nature of both the compounds. The variation in entropy (S), thermal expansion coefficient (α), constant volume heat capacity (C_v), and the constant pressure heat capacity C_p with temperature have been studied.