High-pressure structure of ScAlO3 perovskite

Blanka Magyari-Köpe, L. Vitos, B. Johansson, J. Kollár

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Total energy calculations performed for ScAlO3 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 AlO6 octahedra relative to the ScO12 polyhedra is reflected in increasing polyhedral volume ratio, VSc/VAl and in a moderate reduction of the orthorhombic distortion with hydrostatic pressure. This observation indicates limitations in the structural analogy between ScAlO3 and the geophysically important MgSiO3 perovskite.

Original languageEnglish
Pages (from-to)1-1-1-6
JournalJournal of Geophysical Research: Solid Earth
Volume107
Issue number7
Publication statusPublished - Jul 10 2002

Keywords

  • Ab initio
  • Global parametrization methods
  • High pressure
  • Perovskite

ASJC Scopus subject areas

  • Geophysics
  • Geochemistry and Petrology
  • Earth and Planetary Sciences (miscellaneous)
  • Space and Planetary Science

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    Magyari-Köpe, B., Vitos, L., Johansson, B., & Kollár, J. (2002). High-pressure structure of ScAlO3 perovskite. Journal of Geophysical Research: Solid Earth, 107(7), 1-1-1-6.