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<p>Through a first-principles investigation, the new Sc<sub>2</sub>VIn full-Heusler alloy was studied for its structural, elastic, electronic, magnetic, and thermoelectric properties using the full-potential linearized augmented plane wave (FP-LAPW) approach, as implemented in the WIEN2k code. The exchange-correlation potential was treated using the generalized gradient approximation formulated by Perdew, Burke, and Ernzerhof (GGA-PBE), the Tran-Blaha modified Becke-Johnson potential (TB-mBJ), and the TB-mBJ method incorporating the Hubbard U term. The present study reveals that Sc<sub>2</sub>VIn is stable in the XA (Hg<sub>2</sub>CuTi-type) structure. The calculated formation energies and elastic constants confirm its chemical and mechanical stability. The band structure and density of states for the XA ordering indicate a half-metallic ferrimagnetic nature, leading to 100% spin polarization at the Fermi level. The energy band in the spin-down channel shows an indirect band gap (Γ–L) of 0.377&#xa0;eV, 0.389&#xa0;eV, and 0.435&#xa0;eV using the GGA, TB-mBJ, and TB-mBJ + U methods, respectively. Additionally, Sc<sub>2</sub>VIn satisfies the Slater–Pauling rule condition <i>M</i><sub><i>tot</i></sub> = <i>N</i><sub><i>V</i></sub>− 18 for half-metallicity, exhibiting a total magnetic moment of −&#xa0;4 <i>µ</i><sub><i>B</i></sub>. Its thermoelectric properties have been evaluated at various temperatures, suggesting that Sc<sub>2</sub>VIn is a promising candidate for exploring ferrimagnetic properties in potential thermo-spintronics applications.</p>

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Revealing the structural, elastic, magneto-electronic and thermoelectric properties of Sc2VIn full-Heusler alloy via DFT+U calculations

  • 期刊论文

  • 发表日期：

    2025年6月19日

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  • Messaoud Caid,
  • Djamel Rached,
  • Habib Rached,
  • Youcef Rached

摘要

Through a first-principles investigation, the new Sc2VIn full-Heusler alloy was studied for its structural, elastic, electronic, magnetic, and thermoelectric properties using the full-potential linearized augmented plane wave (FP-LAPW) approach, as implemented in the WIEN2k code. The exchange-correlation potential was treated using the generalized gradient approximation formulated by Perdew, Burke, and Ernzerhof (GGA-PBE), the Tran-Blaha modified Becke-Johnson potential (TB-mBJ), and the TB-mBJ method incorporating the Hubbard U term. The present study reveals that Sc2VIn is stable in the XA (Hg2CuTi-type) structure. The calculated formation energies and elastic constants confirm its chemical and mechanical stability. The band structure and density of states for the XA ordering indicate a half-metallic ferrimagnetic nature, leading to 100% spin polarization at the Fermi level. The energy band in the spin-down channel shows an indirect band gap (Γ–L) of 0.377 eV, 0.389 eV, and 0.435 eV using the GGA, TB-mBJ, and TB-mBJ + U methods, respectively. Additionally, Sc2VIn satisfies the Slater–Pauling rule condition Mtot = NV− 18 for half-metallicity, exhibiting a total magnetic moment of − 4 µB. Its thermoelectric properties have been evaluated at various temperatures, suggesting that Sc2VIn is a promising candidate for exploring ferrimagnetic properties in potential thermo-spintronics applications.