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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
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorLARGETEAU, Alain
dc.date.issued2008
dc.identifier.issn0301-0104
dc.description.abstractEnFor the recently synthesized post-perovskite (PPV) CaPtO3 we investigate the electronic band structure properties in connection with hypothetical perovskite PV–CaPtO3 within density functional theory using pseudo-potential and all electron methods. Both systems are found insulating in agreement with a tetravalent Pt(IV) low spin d6 state. The equilibrium values of the volume and energy point to a stabilization of the PPV versus PV oxide with a smaller volume in agreement with other homologue systems within Earth lower mantle such as PPV–MgSiO3. This is also addressed from the analysis of the chemical bonding focusing on the change of the Pt–O bonding upon going from PV and PPV systems whereby the covalent Pt–O bonds are differentiated and reinforced within PPV system with respect to PV.
dc.language.isoen
dc.publisherElsevier
dc.title.enAb initio investigation of perovskite and post-perovskite CaPtO3
dc.typeArticle de revue
dc.identifier.doi10.1016/j.chemphys.2008.06.005
dc.subject.halChimie/Matériaux
bordeaux.journalChemical Physics
bordeaux.page92-96
bordeaux.volume352
bordeaux.issue1-3
bordeaux.peerReviewedoui
hal.identifierhal-00324657
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00324657v1
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