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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.identifier | Solid State and Structural Chemistry | |
| dc.contributor.author | RAGHUNATHAN, Rajamani | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| hal.structure.identifier | Laboratoire de chimie de coordination [LCC] | |
| dc.contributor.author | SUTTER, Jean-Pascal | |
| hal.structure.identifier | Laboratoire de Physico-Chimie Moléculaire [LPCM] | |
| dc.contributor.author | DUCASSE, Laurent | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | DESPLANCHES, Cédric | |
| hal.structure.identifier | Solid State and Structural Chemistry | |
| dc.contributor.author | RAMASESHA, S. | |
| dc.date.created | 2005 | |
| dc.date.issued | 2006 | |
| dc.identifier.issn | 1098-0121 | |
| dc.description.abstractEn | Conventional 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.iso | en | |
| dc.publisher | American Physical Society | |
| dc.subject.en | Molecular magnets | |
| dc.subject.en | Strongly correlated electron systems | |
| dc.subject.en | Heavy fermions | |
| dc.subject.en | Exchange and superexchange interactions | |
| dc.subject.en | Numerical simulation studies | |
| dc.title.en | Microscopic Model for High-spin vs. Low-spin ground state in [Ni2M(CN)8](M=MoV, WV, NbIV) magnetic clusters | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1103/PhysRevB.73.104438 | |
| dc.subject.hal | Physique [physics]/Matière Condensée [cond-mat]/Autre [cond-mat.other] | |
| dc.subject.hal | Chimie/Matériaux | |
| dc.identifier.arxiv | cond-mat/0511594 | |
| bordeaux.journal | Physical Review B: Condensed Matter and Materials Physics (1998-2015) | |
| bordeaux.page | 104438 (8 p.) | |
| bordeaux.volume | 73 | |
| bordeaux.issue | 10 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00021872 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00021872v1 | |
| bordeaux.COinS | ctx_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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