Low-temperature crystal structure of CaSiO3 perovskite: An ab initio total energy study

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

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Abstract

The stability of cubic CaSiO3 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 SiO6 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
Article number193107
Pages (from-to)1931071-1931074
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number19
Publication statusPublished - May 15 2002

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Magyari-Köpe, B., Vitos, L., Vitos, L., Grimvall, G., Johansson, B., & Kollár, J. (2002). Low-temperature crystal structure of CaSiO3 perovskite: An ab initio total energy study. Physical Review B - Condensed Matter and Materials Physics, 65(19), 1931071-1931074. [193107].