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First-principle calculations to investigate the structural, elastic, electronic and thermodynamic properties of the multiferroic material YMnS3

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Abstract

The structural, elastic, electronic and thermodynamic properties of multiferroic ternary sulfide perovskite YMnS3 were predicted by using the density functional theory plus Hubbard correction through the full-potential linearized augmented plane-wave (PF-LAPW) method. The exchange–correlation potential was treated by using the generalized gradient approximation (GGA) for solids and (GGA + U). The study of the structural properties, thermodynamic stability and mechanical stability shows that the perovskite YMnS3 is stable in cubic phase. The brittleness and ductility are also studied by the analysis of the elastic constants with the other mechanical parameters. As a result, the obtained findings show that the YMnS3 is a ductile material. Moreover, the electronic band structure is strongly affected by the presence of the Hubbard correction where we have observed a phase transition from metallic character to half-metallic ferromagnetic character for a critical value of U = 3 eV; for U greater than this value, the YMnS3 material present a half-metallic ferromagnetic behavior with a total magnetic moment around 4.02 μB. Besides, the half-metallic band gap is increased with rising the value of U. Finally, we investigated the influence of pressure and temperature on the lattice parameters, heat capacities, Debye temperatures and the entropies through the quasi-harmonic Debye model. Our results are based on the electronic and magnetic properties of YMnS3 material, which indicate their potential for use in data storage and thermoelectric applications.

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Authors and Affiliations

  1. Department of Physics Faculty of Exacts-Sciences, University of Djillali LIABES of Sidi Bel Abbes, Sidi Bel Abbès, Algeria

    Mustafa Outayeb, Noureddine Moulay, Yahia Azzaz & Mohamed Liani

  2. Department of Physics, National Superior School (ENS) of Oran, Oran, Algeria

    Mokhtar Berrahal

  3. Laboratory of Physical Engineering, Faculty of Matter Sciences, University of Tiaret, Tiaret, Algeria

    Ghlamallah Benabdellah

  4. Laboratory of modelling and simulation of magnetic properties of heterostructures, faculty of sciences and technology, Tissemsilt University, Tissemsilt, Algeria

    Mohamed Mokhtari

  5. Faculty of Science and Technology, University Belhadj Bouchaib, Ain-Temouchent, Algeria

    Djillali Bensaid

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  1. Mustafa Outayeb
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Outayeb, M., Berrahal, M., Benabdellah, G. et al. First-principle calculations to investigate the structural, elastic, electronic and thermodynamic properties of the multiferroic material YMnS3. Indian J Phys 98, 117–126 (2024). https://doi.org/10.1007/s12648-023-02785-x

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