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

Abstract : 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.
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Submitted on : Tuesday, July 26, 2022 - 6:30:08 PM
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Alexis Front, Georg Daniel Förster, Van-Truong Tran, Chu-Chun Fu, Cyrille Barreteau, et al.. Simulation of thermodynamic properties of magnetic transition metals from an efficient tight-binding model: The case of cobalt and beyond. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2022, 105 (14), pp.144101. ⟨10.1103/PhysRevB.105.144101⟩. ⟨hal-03664127⟩

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