Ab initio study of structural and thermal properties of ScAlO3 perovskite - art. no. 104111

The pressure dependent structural properties of ScAlO3 perovskite have been determined using total energy calculations within the density functional t heory framework. Based on the ab initio ground state parameters the Debye m odel was used to compute the phonon contribution to the total free energy. We have found that the ScAlO3 perovskite has orthorhombic structure at 0 K and ambient pressure. This structure is stable relative to the cubic perovs kite structure up to pressures of similar to 200 GPa and temperatures of si milar to 800 K. The present results support the experimentally observed ana logy between ScAlO3 and MgSiO3 perovskites.