Abstract
Total energy calculations performed for ScAlO 3 perovskite, using the global parametrization method (GPM) in conjunction with the exact muffin-tin orbitals theory, show that the orthorhombic Pbnm structure remains stable relative to the cubic structure for pressures up to 150 GPa. The slightly larger compressibility of AlO 6 octahedra relative to the ScO 12 polyhedra is reflected in increasing polyhedral volume ratio, V Sc /V Al and in a moderate reduction of the orthorhombic distortion with hydrostatic pressure. This observation indicates limitations in the structural analogy between ScAlO 3 and the geophysically important MgSiO 3 perovskite.
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