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 |
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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. |
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ISSN: | 1098-0121 1550-235X 1550-235X |
DOI: | 10.1103/PhysRevB.78.214405 |