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

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.