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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.issued2005
dc.identifier.issn0009-2614
dc.description.abstractEnFrom self-consistent electronic structure calculations bulkmodulus of CrO2 (270 GPa) is within agreement of experimental value 280 ± 20 GPa. At different simulated isotropic compressions the system remains half metallic for 1 < P < 60 GPa then becomes metallic with lowered magnetization for 60 < P < 120 GPa. This is accompanied by decreasing energy difference between the ferromagnetic ground state and an antiferromagnetic configuration so that both are accessible at high pressures. Spin fluctuation theory analysis points to critical pressure for magnetic order disappearance PC = 150 GPa and dTC/dP = −0.027 K GPa−1. This positions CrO2 between soft (Invar) and very hard (fcc–Ni) magnetic systems pointing to its magnetic hardness.
dc.language.isoen
dc.publisherElsevier
dc.subject.enHigh pressure
dc.subject.enMagnetic properites
dc.subject.enCrO2
dc.subject.enChrome oxide
dc.subject.enElectronic structure calculation
dc.title.enPressure dependence of magnetic properties of CrO2 from theory
dc.typeArticle de revue
dc.identifier.doi10.1016/j.cplett.2005.03.148
dc.subject.halChimie/Matériaux
bordeaux.journalChemical Physics Letters
bordeaux.page516-521
bordeaux.volume407
bordeaux.issue4-6
bordeaux.peerReviewedoui
hal.identifierhal-00081515
hal.version1
hal.popularnon
hal.audienceNon spécifiée
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00081515v1
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