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Microscopic Model for High-spin vs. Low-spin ground state in [Ni2M(CN)8](M=MoV, WV, NbIV) magnetic clusters

hal.structure.identifierSolid State and Structural Chemistry
dc.contributor.authorRAGHUNATHAN, Rajamani
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
hal.structure.identifierLaboratoire de chimie de coordination [LCC]
dc.contributor.authorSUTTER, Jean-Pascal
hal.structure.identifierLaboratoire de Physico-Chimie Moléculaire [LPCM]
dc.contributor.authorDUCASSE, Laurent
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorDESPLANCHES, Cédric
hal.structure.identifierSolid State and Structural Chemistry
dc.contributor.authorRAMASESHA, S.
dc.date.created2005
dc.date.issued2006
dc.identifier.issn1098-0121
dc.description.abstractEnConventional superexchange rules predict ferromagnetic exchange interaction between Ni(II) and M (M=Mo(V), W(V), Nb(IV)). Recent experiments show that in some systems this superexchange is antiferromagnetic. To understand this feature, in this paper we develop a microscopic model for Ni(II)-M systems and solve it exactly using a valence bond approach. We identify the direct exchange coupling, the splitting of the magnetic orbitals and the inter-orbital electron repulsions, on the M site as the parameters which control the ground state spin of various clusters of the Ni(II)-M system. We present quantum phase diagrams which delineate the high-spin and low-spin ground states in the parameter space. We fit the spin gap to a spin Hamiltonian and extract the effective exchange constant within the experimentally observed range, for reasonable parameter values. We also find a region in the parameter space where an intermediate spin state is the ground state. These results indicate that the spin spectrum of the microscopic model cannot be reproduced by a simple Heisenberg exchange Hamiltonian.
dc.language.isoen
dc.publisherAmerican Physical Society
dc.subject.enMolecular magnets
dc.subject.enStrongly correlated electron systems
dc.subject.enHeavy fermions
dc.subject.enExchange and superexchange interactions
dc.subject.enNumerical simulation studies
dc.title.enMicroscopic Model for High-spin vs. Low-spin ground state in [Ni2M(CN)8](M=MoV, WV, NbIV) magnetic clusters
dc.typeArticle de revue
dc.identifier.doi10.1103/PhysRevB.73.104438
dc.subject.halPhysique [physics]/Matière Condensée [cond-mat]/Autre [cond-mat.other]
dc.subject.halChimie/Matériaux
dc.identifier.arxivcond-mat/0511594
bordeaux.journalPhysical Review B: Condensed Matter and Materials Physics (1998-2015)
bordeaux.page104438 (8 p.)
bordeaux.volume73
bordeaux.issue10
bordeaux.peerReviewedoui
hal.identifierhal-00021872
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00021872v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Physical%20Review%20B:%20Condensed%20Matter%20and%20Materials%20Physics%20(1998-2015)&rft.date=2006&rft.volume=73&rft.issue=10&rft.spage=104438%20(8%20p.)&rft.epage=104438%20(8%20p.)&rft.eissn=1098-0121&rft.issn=1098-0121&rft.au=RAGHUNATHAN,%20Rajamani&SUTTER,%20Jean-Pascal&DUCASSE,%20Laurent&DESPLANCHES,%20C%C3%A9dric&RAMASESHA,%20S.&rft.genre=article


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