Simulation of thermodynamic properties of magnetic transition metals from an efficient tight-binding model: The case of cobalt and beyond

Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables is a delicate task. In this context, we present a tight-binding model for magnetic transition metals in the Stoner approximation. This potential is integrated into a Monte Carlo structural relaxations code where trials of atomic displacements as well as fluctuations of local magnetic moments are performed to determine the thermodynamic equilibrium state of the considered systems. As an example, the Curie temperature of cobalt is investigated while showing the important role of atomic relaxations. Furthermore, our model is generalized to other transition metals highlighting a local magnetic moment distribution that varies with the gradual filling of the d states. Consequently, the successful validation of the potential for different magnetic configurations indicates its great transferability and makes it a good choice for atomistic simulations sampling a large configuration space.

Automated summary

Finite-temperature atomic scale simulations are an ideal approach to study the thermodynamic properties of magnetic transition metals, but developing interatomic potentials explicitly considering magnetic variables is a challenging task. By presenting a tight-binding model for magnetic transition metals and integrating it into a Monte Carlo structural relaxations code, the methodology allows for determining the thermodynamic equilibrium state and highlighting the important role of atomic relaxations in the study of magnetic transition metals.