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

P. Henelius; R. S. Fishman

doi:10.1103/PhysRevB.78.214405

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

P. Henelius, R. S. Fishman

Materials Theory

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16 Scopus citations

Abstract

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.

Original language	English
Article number	214405
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	78
Issue number	21
DOIs	https://doi.org/10.1103/PhysRevB.78.214405
State	Published - Dec 1 2008

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abstract = "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.",

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AB - 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.

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

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