Model structure of perovskites : cubic-orthorhombic phase transition

• We extend the revised global parametrization method (revGPM) of orthorhombic perovskites with Pbnm symmetry to describe the changes in the lattice parameters and internal atomic coordinates within a broad range of structural distortions, including the vicinity of the orthorhombic-cubic phase transition. The applicability of the revGPM in the prediction of the evolution of the structural parameters under increasing hydrostatic pressure is demonstrated through test calculations performed for geophysically important perovskites. The present results are compared with the available theoretical and experimental data.

Nyckelord

muffin-tin orbitals

earths lower mantle

casio3 perovskite

scalo3 perovskite

ground-state

electron-gas

ab-initio

stability

mgsio3

equation

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