DFT understandings of structural properties, mechanical stability and thermodynamic properties of BaCfO3 perovskite

Abstract

Electronic structure, mechanical stability, magnetic and thermal properties of BaCfO3 perovskite have been investigated by density functional theory calculations using full potential linearized augmented plane wave method. The structural optimizations reveal the agreement of lattice parameter with the experimental data. The electronic structure and magnetic properties were precisely determined by generalized gradient approximation (GGA), and Hubbard approximation (GGA + U) methods. The electronic structure portrays the half-metallic nature for the compound in both the applied approximations. The total magnetic moment calculated via the above methods was found to be large and integral in nature (6 μB), which also is an indication of the half-metallic character of this material. The mechanical stability has been determined by the calculated elastic constants in addition to the preclusion of mechanical properties like the Young modulus (Y), Bulk modulus (B), the Shear modulus (G) and the Poisson ratio (ν). The observed data of B/G and Cauchy pressure (C12–C44) for the present material reveal its ductile nature. The thermodynamic parameters including heat capacity, thermal expansion, and Debye temperature and their variation w.r.t temperature and pressure (0 K to 500 K and 0 GPa to 40 GPa) has been examined. The melting temperature of 1791.94 ± 300 K for this material was also calculated.