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

TL;DR

This study employs a hybrid quantum-classical Monte Carlo approach to investigate the magnetic properties of a molecule-based Fe(II)Fe(III) oxalate, revealing robustness in the phase diagram despite fluctuations.

Contribution

It introduces a hybrid quantum-classical Monte Carlo method to model a bimetallic magnet, combining quantum and classical updates for different spins and orbitals.

Findings

The phase diagram remains robust against fluctuations.

The region with two compensation points shifts but stays finite.

Fluctuations influence the size and position of phase regions.

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.