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<p>This study presents a comprehensive first-principles investigation of the newly proposed quaternary Heusler compound RhHfVGa, focusing on its structural, electronic, magnetic, thermodynamic, and thermoelectric properties. Density functional theory (DFT) with GGA-PBE96, supplemented by GGA + U and the modified Becke-Johnson potential (mBJ), was employed to ensure accurate band gap characterization. This compound crystallizes in the Type 1 structure, with the optimized lattice constant of 6.354 Å. RhHfVGa exhibits half-metallic ferromagnet (HMF) behavior, with a 100% spin-polarization and a total magnetic moment of 3.00 <i>µB</i>, consistent with the Slater-Pauling rule (<i>M</i><sub><i>tot</i></sub> <i>= Z</i><sub><i>tot</i></sub> <i>− 18</i>). The results suggest that RhHfVGa is well-suited for spintronic applications. Thermodynamic parameters were successfully calculated, which enhances the credibility of the findings. The heat capacity (<i>Cv</i> = 99.68 Jmol<sup>− 1</sup>K<sup>− 1</sup>) approaches the Dulong-Petit limit, a phenomenon common to all solids. The narrow band gaps (approximately 0.98 to 1.26&#xa0;eV), high n-type electrical conductivities (3.35 × 10<sup>19</sup> (Ω.m.s)<sup>−1</sup> in GGA + U and 8.43 × 10<sup>19</sup> (Ω m s)<sup>−1</sup> in mBJ), and a dimensionless figure of merit (ZT) ranging from 0.82 to 1.65 across various temperatures indicate strong potential for thermoelectric applications.</p>

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Study of half-metallic ferromagnet RhHfVGa for spintronic and thermoelectric applications

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年3月23日

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  • Hamadi Zineb,
  • Bendahma Fatima,
  • Bessaha Fatiha,
  • Mana Mohamed,
  • Mika Sillanpää,
  • Saleh Al-Farraj,
  • Dinesh C. Gupta

摘要

This study presents a comprehensive first-principles investigation of the newly proposed quaternary Heusler compound RhHfVGa, focusing on its structural, electronic, magnetic, thermodynamic, and thermoelectric properties. Density functional theory (DFT) with GGA-PBE96, supplemented by GGA + U and the modified Becke-Johnson potential (mBJ), was employed to ensure accurate band gap characterization. This compound crystallizes in the Type 1 structure, with the optimized lattice constant of 6.354 Å. RhHfVGa exhibits half-metallic ferromagnet (HMF) behavior, with a 100% spin-polarization and a total magnetic moment of 3.00 µB, consistent with the Slater-Pauling rule (Mtot = Ztot − 18). The results suggest that RhHfVGa is well-suited for spintronic applications. Thermodynamic parameters were successfully calculated, which enhances the credibility of the findings. The heat capacity (Cv = 99.68 Jmol− 1K− 1) approaches the Dulong-Petit limit, a phenomenon common to all solids. The narrow band gaps (approximately 0.98 to 1.26 eV), high n-type electrical conductivities (3.35 × 1019 (Ω.m.s)−1 in GGA + U and 8.43 × 1019 (Ω m s)−1 in mBJ), and a dimensionless figure of merit (ZT) ranging from 0.82 to 1.65 across various temperatures indicate strong potential for thermoelectric applications.