Hybrid quantum-classical Monte Carlo study of a molecule-based magnet

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-like orbital angular mom...

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Veröffentlicht in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2008-12, Vol.78 (21), Article 214405
Hauptverfasser: Henelius, P., Fishman, R. S.
Format: Artikel
Sprache:eng
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Zusammenfassung: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-like 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.
ISSN:1098-0121
1550-235X
1550-235X
DOI:10.1103/PhysRevB.78.214405