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Abstract <p>The paper presents a comprehensive study of the heat capacity as well as structural and magnetic properties of the Mn<sub>5</sub>Si<sub>3</sub> compound specimen. As part of the application of the combined Sommerfeld–Debye model to experimental heat capacity curves, the Debye temperature Θ<sub>D</sub> = 391.8 ± 2.3 K with an electron heat capacity coefficient γ = 12.3 ± 0.1 mJ mol<sup>–1</sup> K<sup>–2</sup> has been determined. According to calculations of the density functional theory, the ground state of the Mn<sub>5</sub>Si<sub>3</sub> compound is the hexagonal <i>P</i>6<sub>3</sub>/<i>mcm</i> structure ordered ferromagnetically. It has been revealed that the best agreement of the theoretically calculated behavior of the heat capacity <i>C</i><sub>ph</sub> with experimental measurements is observed for the orthorhombic structure of <i>Pmma</i> symmetry in the AFM ordering.</p>

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Heat Capacity Analysis and First-Principles Calculations of Structural and Magnetic Properties of Mn5Si3 Compound

  • 期刊论文

  • 发表日期：

    2025年9月1日

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  • A. S. Kuznetsov,
  • K. R. Erager,
  • A. V. Mashirov,
  • V. V. Sokolovskiy

摘要

Abstract

The paper presents a comprehensive study of the heat capacity as well as structural and magnetic properties of the Mn5Si3 compound specimen. As part of the application of the combined Sommerfeld–Debye model to experimental heat capacity curves, the Debye temperature ΘD = 391.8 ± 2.3 K with an electron heat capacity coefficient γ = 12.3 ± 0.1 mJ mol–1 K–2 has been determined. According to calculations of the density functional theory, the ground state of the Mn5Si3 compound is the hexagonal P63/mcm structure ordered ferromagnetically. It has been revealed that the best agreement of the theoretically calculated behavior of the heat capacity Cph with experimental measurements is observed for the orthorhombic structure of Pmma symmetry in the AFM ordering.