First principles study of the vibrational and thermo-elastic properties of BaScO3 perovskite oxide

Abstract

The vibrational and thermo-elastic properties of BaScO3 compound have been investigated using Density Functional Theory (DFT) with Vienna Ab initio Simulation Package (VASP). Perovskite materials could crystallize in five possible crystal structures: orthorhombic, tetragonal, rhombohedral, hexagonal, and cubic. Therefore, BaScO3 has been investigated for these five possible crystal structures and the most stable phase has been determined as the orthorhombic phase. Then, the vibrational properties have been calculated and dynamical stability of the most stable phase of BaScO3 has been determined. In addition, thermo-elastic properties have been studied in the temperature range between 0 to 1000 K and pressure range between 0 to 20 GPa. As we know up to date, this is the first investigation of the vibrational and thermo-elastic properties of BaScO3 compound that could direct the future studies.