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hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorDEMAZEAU, Gérard
dc.date.issued2011
dc.identifier.issn0009-2614
dc.description.abstractEnDeriving the energy-volume equations of state EOS for Ca<sub>2</sub>PtO<sub>4</sub> in Ca<sub>2</sub>IrO<sub>4</sub>-type and in K<sub>2</sub>NiF<sub>4</sub>-type (knf) structures, leads to energy destabilization at a larger volume for the latter and to propose the former as a post-K<sub>2</sub>NiF<sub>4</sub>–pknf–occurring at high pressures with a reduced dimensionality 2D-knf → 1D-pknf and a rearrangement of the <i>PtO<sub>6</sub></i> octahedra from corner sharing in knf to edge sharing in pknf. Bader charge analysis indicates an increased covalence of Pt–O bond with such a transformation. The lowered dimensionality is also illustrated from the density of states.
dc.language.isoen
dc.publisherElsevier
dc.title.enFirst principles study of Ca<sub>2</sub>PtO<sub>4</sub> in K<sub>2</sub>NiF<sub>4</sub> and ‘post-K<sub>2</sub>NiF<sub>4</sub>' type structures
dc.typeArticle de revue
dc.identifier.doi10.1016/j.cplett.2010.12.054
dc.subject.halChimie/Matériaux
bordeaux.journalChemical Physics Letters
bordeaux.page49-52
bordeaux.volume503
bordeaux.issue1-3
bordeaux.peerReviewedoui
hal.identifierhal-00565256
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00565256v1
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