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<p>The quest for novel functional materials with tailored properties drives theoretical research in materials science. This study leverages the full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT) framework to elucidate the structural, elastic, thermal, electronic, and magnetic properties of transition metal (TM) based thiospinel sulphides, FeTM<sub>2</sub>S<sub>4</sub> (TM = Mn, Co, Ni). Complementing DFT calculations, an analytical approach integrating Shannon's ionic radii and Pauling's electronegativity scale was employed to estimate lattice constants. Our findings indicate that the ground state of FeTM<sub>2</sub>S<sub>4</sub> (TM = Mn, Co, Ni) compounds is stable in the antiferromagnetic state, with calculated lattice constants that are in excellent agreement with experimental values. The negative formation energies confirm thermodynamic stability, suggesting that these compounds can be synthesized and maintained under appropriate conditions. Additionally, our calculations demonstrate mechanical stability in the given phase. The computed elastic properties reveal a ductile nature, and the high melting temperatures imply thermal stability over a wide temperature range. The electronic properties exhibit a metallic band structure, while the magnetic properties show promising magnetic moments and Curie temperatures in ferromagnetic spin orientations, highlighting potential applications in spintronics.</p>

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Investigation of Magnetic Stability, Structural, Elastic, Thermal, and Magneto-Electronic Properties of Transition Metal (TM) Based Thiospinel Sulphides FeTM2S4 (TM = Mn, Co, Ni) for Sustainable Energy Solutions

  • 期刊论文

  • 发表日期：

    2025年5月28日

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  • Tahira Bashir,
  • Ghada A. Khouqeer,
  • Hayat Ullah,
  • Naglaa AbdelAll,
  • Aijaz Rasool Chaudhry,
  • G. Murtaza

摘要

The quest for novel functional materials with tailored properties drives theoretical research in materials science. This study leverages the full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT) framework to elucidate the structural, elastic, thermal, electronic, and magnetic properties of transition metal (TM) based thiospinel sulphides, FeTM2S4 (TM = Mn, Co, Ni). Complementing DFT calculations, an analytical approach integrating Shannon's ionic radii and Pauling's electronegativity scale was employed to estimate lattice constants. Our findings indicate that the ground state of FeTM2S4 (TM = Mn, Co, Ni) compounds is stable in the antiferromagnetic state, with calculated lattice constants that are in excellent agreement with experimental values. The negative formation energies confirm thermodynamic stability, suggesting that these compounds can be synthesized and maintained under appropriate conditions. Additionally, our calculations demonstrate mechanical stability in the given phase. The computed elastic properties reveal a ductile nature, and the high melting temperatures imply thermal stability over a wide temperature range. The electronic properties exhibit a metallic band structure, while the magnetic properties show promising magnetic moments and Curie temperatures in ferromagnetic spin orientations, highlighting potential applications in spintronics.