Abstract
The density functional theory was used in the present study to analyse the structural, electronic, mechanical and thermodynamic properties of the perovskite oxides XReO3 (where X = Na and K). This was done in order to learn more about perovskite oxides. The generalized gradient approximation GGA parametrized by Perdew, Burke, and Ernzerhof has been applied in order to carry out structural optimization. It was observed that both of these compounds have a cubic structure. The results of the GGA calculations on the electronic properties of the materials showed that both compounds have a metallic nature. The computed mechanical properties of the perovskite oxides XReO3 (where X = Na and K) demonstrate its stability. The ductile nature of NaReO3 and the brittle nature of KReO3 are shown by the Poisson's ratio (v), the Cauchy's pressure (C-12-C-44), and the Pugh ratio (B/G), respectively. It was revealed that NaReO3 and KReO3 are anisotropic and isotropic in terms of the elastic properties, respectively. The thermodynamic properties, such as the specific heat capacity, thermal expansion, the Gruneisen parameter, and the Debye temperature, have also been studied in the temperature range of 0-1200 K and the pressure range of 0-161 GPa. According to the findings of the computations, the melting temperatures of XReO3 (where X = Na and K) are, respectively, 285 and 281.4 K. All of these different kinds of data were utilized in the process of analysing the substance. There has been no research done on the proposed compounds as of yet.