The pressure dependent structural properties of ScAlO3 perovskite have been determined using total energy calculations within the density functional theory framework. Based on the ab initio ground state parameters the Debye model 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 perovskite structure up to pressures of ∼200 GPa and temperatures of ∼800 K. The present results support the experimentally observed analogy between ScAlO3 and MgSiO3 perovskites.
|Number of pages||5|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - Jan 1 2001|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics