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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.issued2010
dc.identifier.issn0022-4596
dc.description.abstractEnWithin density functional theory, the equations of state for cubic perovskite (c-pv) and hypothetic orthorhombic perovskite (o-pv GdFeO<sub>3</sub>-type) and post-perovskite (ppv) forms of ThTaN<sub>3</sub> are obtained. The decreasing volume and stabilizing energy indicate pressure enabled transitions: c-cpv → o-pv → ppv. From electronic structure analysis the chemical system is found insulating in the c-pvground state form with ~ 1eV band gap and semi-conducting for the ppv due to increased covalence. The chemical bonding properties show that Th and Ta bondings with the 2 N sites are selectively differentiated and reinforced for Ta–N bond within ppv form. This is the consequence of the corner as well as edge sharing octahedra characterizing ppv while pv structures have only corner sharing octahedra. It is the first case of potential post-perovskite nitride. ThTaN<sub>3</sub>: Projected charge density (for 4 fu) onto basal plane: (a) cubic perovskite, (b) orthorhombic perovskite and (c) post-perovskite. Red, green and blue areas are relevant to strong, medium and low localization of density.
dc.language.isoen
dc.publisherElsevier
dc.subject.enPerovskite
dc.subject.enPost-perovskite
dc.subject.enNitrides
dc.subject.enChemical bonding
dc.subject.enSemi-conductors
dc.subject.enDFT
dc.subject.enLDA
dc.title.enPotential existence of post-perovskite nitrides; DFT studies of ThTaN<sub>3</sub>
dc.typeArticle de revue
dc.identifier.doi10.1016/j.jssc.2010.03.002
dc.subject.halChimie/Matériaux
bordeaux.journalJournal of Solid State Chemistry
bordeaux.page994-999
bordeaux.volume183
bordeaux.issue5
bordeaux.peerReviewedoui
hal.identifierhal-00480550
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00480550v1
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