Low-temperature crystal structure of (formula presented) perovskite: An ab initio total energy study

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

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The stability of cubic (formula presented) perovskite with respect to octahedral rotations is investigated by ab initio total-energy calculations. The proposed theoretical ground-state crystal structure has the orthorhombic Pbnm symmetry. Pressure gradually reduces the average tilting of the (formula presented) octahedra relative to the cubic axis, from 7° at zero pressure to 4° at about 150 GPa. The energy difference between the orthorhombic and cubic phases at 0 GPa is 63 meV per f.u. and shows weak pressure dependence. A possible stabilization of the cubic phase at finite temperatures by entropy effects is discussed.

Original languageEnglish
Pages (from-to)1-4
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number19
DOIs
Publication statusPublished - Jan 1 2002

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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