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• W2470295311 startingPage "809" @default.
• W2470295311 abstract "We have performed a crystal structure prediction study of CaMnO 3 focusing on structures generated by octahedral tilting according to group–subgroup relations from the ideal perovskite type (Pmoverline 3 m), which is the aristotype of the experimentally known CaMnO 3 compound in the Pnma space group. Furthermore, additional structure candidates have been obtained using data mining. For each of the structure candidates, a local optimization on the ab initio level using density-functional theory (LDA, hybrid B3LYP) and the Hartree-–Fock (HF) method was performed, and we find that several of the modifications may be experimentally accessible. In the high-pressure regime, we identify a post-perovskite phase in the CaIrO 3 type, not previously observed in CaMnO 3 . Similarly, calculations at effective negative pressure predict a phase transition from the orthorhombic perovskite to an ilmenite-type (FeTiO 3 ) modification of CaMnO 3 ." @default.
• W2470295311 created "2016-07-22" @default.
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• W2470295311 date "2014-09-18" @default.
• W2470295311 modified "2023-10-14" @default.
• W2470295311 title "Prediction of possible CaMnO₃modifications using an<i>ab initio</i>minimization data-mining approach" @default.
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• W2470295311 doi "https://doi.org/10.1107/s2052520614013122" @default.
• W2470295311 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25274514" @default.
• W2470295311 hasPublicationYear "2014" @default.
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