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dc.creatorZagorac, Jelena B.
dc.creatorZagorac, Dejan
dc.creatorZarubica, Aleksandra R.
dc.creatorSchoen, J. Christian
dc.creatorDjuris, Katarina
dc.creatorMatović, Branko
dc.date.accessioned2018-03-01T15:29:04Z
dc.date.available2018-03-01T15:29:04Z
dc.date.issued2014
dc.identifier.issn0108-7681 (print)
dc.identifier.issn1600-5740 (electronic)
dc.identifier.urihttp://vinar.vin.bg.ac.rs/handle/123456789/150
dc.description.abstractWe have performed a crystal structure prediction study of CaMnO3 focusing on structures generated by octahedral tilting according to group-subgroup relations from the ideal perovskite type (Pm (3) over barm), which is the aristotype of the experimentally known CaMnO3 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 CaIrO3 type, not previously observed in CaMnO3. Similarly, calculations at effective negative pressure predict a phase transition from the orthorhombic perovskite to an ilmenite-type (FeTiO3) modification of CaMnO3.en
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/45012/RS//
dc.rightsopenAccessen
dc.sourceActa Crystallographica Section B: Structural Science Crystal Engineering and Materialsen
dc.titlePrediction of possible CaMnO3 modifications using an ab initio minimization data-mining approachen
dc.typearticleen
dcterms.abstractМатовић Бранко; Дјурис, Катарина; Зарубица, Aлександра; Загорац, Дејан; Сцхоен, Ј. Цхристиан; Загорац Јелена;
dc.citation.volume70
dc.citation.spage809
dc.citation.epage819
dc.identifier.wos000342908300005
dc.identifier.doi10.1107/S2052520614013122
dc.citation.otherPart number: 5
dc.citation.rankM22
dc.identifier.pmid25274514
dc.identifier.scopus2-s2.0-84907779880


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