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<p>The present work analyzes how the 4d-electrons of Tc affect the electronic, ferromagnetic, spin polarization, Curie temperature, and thermoelectric behaviors of Na₂TcZ₆ (Z = Cl, Br). The optimization curves confirm that the ferromagnetic state is more stable compared to the antiferromagnetic and paramagnetic states. The tolerance factor (0.96, 0.93) confirmed structural stability, while the formation energy (-3.40&#xa0;eV, -2.90&#xa0;eV) and Ab Initio Molecular Dynamics (AIMD) computations showed thermodynamic and thermal stability. The Heisenberg model confirms ferromagnetism at Curie temperatures 295&#xa0;K and 302&#xa0;K for Na₂TcCl₆ and Na₂TcBr₆; polarization density data assures 100% spin polarization. Furthermore, band structure and density of states demonstrate a ferromagnetic semiconductor. The crystal field energies, hybridization, and exchange constants are calculated to explain ferromagnetism. Thermoelectric power, electrical and thermal conductivities, and Seebeck coefficients are also carefully investigated. Figure of merit (ZT) values (0.745, 0.901) highlight these materials’ potential for thermoelectric energy. The elastic constants confirm the Born mechanical stability criteria, and Pugh’s ratio shows the ductile nature with minimum lattice thermal conductivity.</p>

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Study of room temperature ferromagnetism, mechanical, magnetic, and thermoelectric properties of Na2TcZ6 (Z = Cl, Br) for spintronic and energy harvesting

  • 期刊论文

  • 发表日期：

    2026年5月11日

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  • Fekhra Hedhili,
  • Hanof Dawas Alkhaldi,
  • Nwuyer A. Al-Shammari,
  • Mohamed Gandouzi,
  • Manal Falej Alshammari,
  • Mohd Taukeer Khan,
  • Amna Parveen,
  • Q. Mahmood,
  • Hissah Saedoon Albaqawi

摘要

The present work analyzes how the 4d-electrons of Tc affect the electronic, ferromagnetic, spin polarization, Curie temperature, and thermoelectric behaviors of Na₂TcZ₆ (Z = Cl, Br). The optimization curves confirm that the ferromagnetic state is more stable compared to the antiferromagnetic and paramagnetic states. The tolerance factor (0.96, 0.93) confirmed structural stability, while the formation energy (-3.40 eV, -2.90 eV) and Ab Initio Molecular Dynamics (AIMD) computations showed thermodynamic and thermal stability. The Heisenberg model confirms ferromagnetism at Curie temperatures 295 K and 302 K for Na₂TcCl₆ and Na₂TcBr₆; polarization density data assures 100% spin polarization. Furthermore, band structure and density of states demonstrate a ferromagnetic semiconductor. The crystal field energies, hybridization, and exchange constants are calculated to explain ferromagnetism. Thermoelectric power, electrical and thermal conductivities, and Seebeck coefficients are also carefully investigated. Figure of merit (ZT) values (0.745, 0.901) highlight these materials’ potential for thermoelectric energy. The elastic constants confirm the Born mechanical stability criteria, and Pugh’s ratio shows the ductile nature with minimum lattice thermal conductivity.