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hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorKABALAN, Lara
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.authorDESPLANCHES, Cédric
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorLÉTARD, Jean-François
hal.structure.identifierLaboratoire de Chimie Physique des Matériaux [LCPM]
dc.contributor.authorZAKHOUR, M.
dc.date.issued2008
dc.identifier.issn0301-0104
dc.description.abstractEnA study at both the molecular and extended solid levels in the framework of DFT is carried out for KM[Cr(CN)6] (M = V, Ni). From molecular calculations, the exchange parameters J are obtained, pointing to the expected magnetic ground states, i.e., antiferromagnetic for M = V with J = 296.5 cm1 and ferromagnetic for M = Ni with J = +40.5 cm1. From solid state computations the same ground states and J magnitudes are confirmed from energy differences. Furthermore, an analysis of the site projected density of states and of the chemical bonding is developed in which the cyanide ion linkage is analyzed addressing some isomerism aspects.
dc.language.isoen
dc.publisherElsevier
dc.subject.enDFT
dc.subject.enExchange parameters
dc.subject.enFerromagnets
dc.subject.enAntiferromagnets
dc.subject.enASW
dc.subject.enGaussian and VASP methods
dc.subject.enIR Raman
dc.title.enMolecular and all-solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)6] (M = V, Ni) complexes
dc.typeArticle de revue
dc.identifier.doi10.1016/j.chemphys.2008.05.014
dc.subject.halChimie/Matériaux
dc.identifier.arxiv0802.3619
bordeaux.journalChemical Physics
bordeaux.page85-91
bordeaux.volume352
bordeaux.issue1-3
bordeaux.peerReviewedoui
hal.identifierhal-00322473
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00322473v1
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