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Hybrid quantum-classical Monte Carlo study of a molecule-based magnet
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0003-3228-2826
2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 78, no 21Article in journal (Refereed) Published
Abstract [en]

Using a Monte Carlo (MC) method, we study an effective model for the Fe(II)Fe(III) bimetallic oxalates. Within a hybrid quantum-classical MC algorithm, the Heisenberg S=2 and S-'=5/2 spins on the Fe(II) and Fe(III) sites are updated using a quantum MC loop while the Ising-type orbital angular momenta on the Fe(II) sites are updated using a single-spin classical MC flip. The effective field acting on the orbital angular momenta depends on the quantum state of the system. We find that the mean-field phase diagram for the model is surprisingly robust with respect to fluctuations. In particular, the region displaying two compensation points shifts and shrinks but remains finite.

Place, publisher, year, edition, pages
2008. Vol. 78, no 21
Keyword [en]
Heisenberg model, iron compounds, magnetic transitions, molecular, magnetism, Monte Carlo methods, quantum theory, honeycomb lattice, mixed-valency, m-iii, oxalate, ferromagnetism, magnetization, ferrimagnets, cations, spin-2, system
URN: urn:nbn:se:kth:diva-18084DOI: 10.1103/PhysRevB.78.214405ISI: 000262244400050ScopusID: 2-s2.0-57649203001OAI: diva2:336130
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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