Low-temperature crystal structure of CaSiO3 perovskite

An ab initio total energy study

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

Research output: Contribution to journalArticle

62 Citations (Scopus)

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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Perovskite
Crystal structure
crystal structure
pressure dependence
stabilization
Crystal symmetry
entropy
Temperature
Ground state
ground state
energy
symmetry
Entropy
Stabilization
temperature
perovskite

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Low-temperature crystal structure of CaSiO3 perovskite : An ab initio total energy study. / Magyari-Köpe, B.; Vitos, L.; Grimvall, G.; Johansson, B.; Kollár, J.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 65, No. 19, 193107, 15.05.2002, p. 1931071-1931074.

Research output: Contribution to journalArticle

Magyari-Köpe, B, 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, vol. 65, no. 19, 193107, pp. 1931071-1931074.
Magyari-Köpe, B. ; Vitos, L. ; Grimvall, G. ; Johansson, B. ; Kollár, J. / Low-temperature crystal structure of CaSiO3 perovskite : An ab initio total energy study. In: Physical Review B - Condensed Matter and Materials Physics. 2002 ; Vol. 65, No. 19. pp. 1931071-1931074.
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