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Magnetic Exchange Coupling in an Orthorhombic Mn2SnS4 System

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Abstract

The electronic structure and magnetism of Mn2SnS4 are analysed with full-potential first-principles calculations. In order to understand the possible influence of magnetic structure, we have performed calculations of total energies for both ferromagnetic (FM) and antiferromagnetic (AFM) orderings. Antiferromagnetic ordering is of three types. Our computed results reveal that Mn2SnS4 exhibits an AFM-I type antiferromagnetic ordering. The exchange interaction parameters, which reflects the electrostatic Coulomb repulsion of electrons on neighboring atoms and the Pauli principle, were estimated to be J1 = − 14.1 meV, J2= − 5.3 meV and J3 = − 8.2 meV according to the Heisenberg model. It was shown that all values are negative and J1 has the highest absolute value, demonstrating strong antiferromagnetic pairing dominating between the nearest magnetic Mn ions and weak antiferromagnetic coupling within the next-nearest Mn ions. The position of the sulfur atoms have no impact on the values of the aforementioned energies, which validates that the magnetism in Mn2SnS4 is dominated mainly by direct exchange. The associated energy differences involving spin orderings can be used to evaluate the critical temperature of the compounds Mn2SnS4. Our calculations show that taking into account the spin–orbit coupling has no significant effect on the accuracy of the band gap of Mn2SnS4. The calculated results of equilibrium volume, antiferromagnetic ordering type, local magnetic moment, and band gap are in good agreement with reported experimental results. The relative differences between spin configurations can be used to derive observables such as Curie-Weiss temperature (θ). The Curie-Weiss temperature is calculated using the mean-field approximation. Reasonable agreement with the experiment is found for all properties including the equilibrium volume, local magnetic moment, antiferromagnetic ordering type, band gap, and the Curie-Weiss temperature.

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Acknowledgments

The computational resources and services used in this work were provided by the HPC-Emir (High-Performance Computing HPC), funded by MASCARA University.

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Authors and Affiliations

  1. Exact Sciences Faculty, Hassiba Benbouali University of Chlef, Chlef, Algeria

    H. Bouhani Benziane

  2. Laboratoire de Physique Quantique de la Matière et Modélisation Mathématique (LPQ3M), University Mustapha Stambouli of Mascara, Mascara, Algeria

    H. Bouhani Benziane, M. Sahnoun, K. Bettine, O. Sahnoun & K. Hebali

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  1. H. Bouhani Benziane
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Benziane, H.B., Sahnoun, M., Bettine, K. et al. Magnetic Exchange Coupling in an Orthorhombic Mn2SnS4 System. J. Electron. Mater. 50, 5819–5827 (2021). https://doi.org/10.1007/s11664-021-09105-1

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