Theoretical determination of the structures of CaSiO3 perovskites

Razvan Caracas, Renata M Wentzcovitch

Research output: Contribution to journalArticlepeer-review

22 Scopus citations

Abstract

Density functional theory is used to determine the possible crystal structure of the CaSiO3 perovskites and their evolution under pressure. The ideal cubic perovskite is considered as a starting point for studying several possible lower-symmetry distorted structures. The theoretical lattice parameters and the atomic coordinates for all the structures are determined, and the results are discussed with respect to experimental data.

Original languageEnglish (US)
Pages (from-to)1025-1030
Number of pages6
JournalActa Crystallographica Section B: Structural Science
Volume62
Issue number6
DOIs
StatePublished - Dec 1 2006

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