Dynamical Monte Carlo investigation of spin reversal and nonequilibrium magnetization of single-molecule magnets

In this paper, we combine thermal effects with Landau-Zener (LZ) quantum tunneling effects in a dynamical Monte Carlo (DMC) framework to produce satisfactory magnetization curves of single-molecule magnet (SMM) systems. We use the giant spin approximation for SMM spins and consider regular lattices of SMMs with magnetic dipolar interactions (MDIs). We calculate spin-reversal probabilities from thermal-activated barrier hurdling, direct LZ tunneling, and thermal-assisted LZ tunnelings in the presence of sweeping magnetic fields. We do systematical DMC simulations for Mn₁₂ systems with various temperatures and sweeping rates. Our simulations produce clear step structures in low-temperature magnetization curves, and our results show that the thermally activated barrier hurdling becomes dominating at high temperature near 3 K and the thermal-assisted tunnelings play important roles at intermediate temperature. These are consistent with corresponding experimental results on good Mn₁₂ samples (with less disorders) in the presence of little misalignments between the easy axis and applied magnetic fields, and therefore our magnetization curves are satisfactory. Furthermore, our DMC results show that the MDI, with the thermal effects, have important effects on the LZ tunneling processes, but both the MDI and the LZ tunneling give place to the thermal-activated barrier hurdling effect in determining the magnetization curves when the temperature is near 3 K. This DMC approach can be applicable to other SMM systems and could be used to study other properties of SMM systems.