Model structure of perovskites: Cubic-orthorhombic phase transition

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

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)615-621
Number of pages7
JournalComputational Materials Science
Volume25
Issue number4
DOIs
Publication statusPublished - Dec 1 2002

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ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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