Hybrid Quantum-Classical Monte-Carlo Study of a Molecule-Based Magnet

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-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.