### 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 language | English |
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Pages (from-to) | 1-4 |

Number of pages | 4 |

Journal | Physical Review B - Condensed Matter and Materials Physics |

Volume | 65 |

Issue number | 19 |

DOIs | |

Publication status | Published - Jan 1 2002 |

### ASJC Scopus subject areas

- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics

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## Cite this

Magyari-Köpe, B., Vitos, L., Grimvall, G., Johansson, B., & Kollár, J. (2002). Low-temperature crystal structure of (formula presented) perovskite: An ab initio total energy study.

*Physical Review B - Condensed Matter and Materials Physics*,*65*(19), 1-4. https://doi.org/10.1103/PhysRevB.65.193107