Half-metallic ferromagnetics with high curie temperatures and magnetic properties for use in spintronics and optoelectronic technologies: Li<sub>2</sub>CrVSi<sub>2</sub> and Li<sub>2</sub>CrVGe<sub>2</sub> double half heusler alloys

Yurt M., ÖZDEMİR E. G.

JOURNAL OF MOLECULAR MODELING, cilt.32, sa.5, 2026 (SCI-Expanded, Scopus) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 32 Sayı: 5
  • Basım Tarihi: 2026
  • Doi Numarası: 10.1007/s00894-026-06730-7
  • Dergi Adı: JOURNAL OF MOLECULAR MODELING
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, EMBASE, MEDLINE
  • Gazi Üniversitesi Adresli: Evet

Özet

ContextThe Li2CrVSi2 and Li2CrVGe2 DHH alloys are half-metallic ferromagnetic materials with band gaps of 0.7274 eV and 0.7989 eV. In the equilibrium lattice parameter values, the c/a ratio is 2. The alloys' total magnetic moments are 10.0 mu B/f.u. The Debye temperatures are 376.801 K and 300.322 K. The formation energy values are -2.883 eV and -4.514 eV, while the cohesive energy values are -8.009 eV and -7.581 eV. These results support structural stability. The Curie temperatures of the Li2CrVSi2 and Li2CrVGe2 DHH alloys are 1349.68 K and 863.39 K. The maximum R(0) and n(0) values are 0.745, 0.743, 12.915, and 12.826, respectively. The extinction coefficient values are 2.565 and 2.466. The bulk modulus of the Li2CrVSi2 and Li2CrVGe2 are 64.2823 GPa and 59.9899 GPa. The maximum heat capacities are 293.699 J/mol.K and 296.787 J/mol.K. Electronic, optical, and thermodynamic properties indicate that the Li2CrVSi2 and Li2CrVGe2 DHH alloys are highly suitable materials for spintronic and optoelectronic technologies.MethodsCalculations were performed using the Wien2k program. The GGA + PBE and GGA + mBJ methods were used for electronic properties. Elastic calculations were done with IRElast software. For optical calculations, the photon energy range was selected as 0-10 eV. Thermodynamic calculations were also performed using the Gibbs2 code. Here, the temperatures and pressure were set to 0-1000 K and 0-10 GPa.