Ab initio study of structural and thermal properties of ScAlO3 perovskite

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

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Abstract

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.

Original languageEnglish
Article number104111
Pages (from-to)1041111-1041115
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume63
Issue number10
DOIs
Publication statusPublished - Jan 1 2001

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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