Comprehensive analysis of half-metallic, mechanical, electronic, thermodynamic, and optical properties of single perovskites LiCrZ3 (Z = Cl, Br, I)

ÖZDEMİR E. G., Ahmed W. A. A.

Chemical Physics, cilt.602, 2026 (SCI-Expanded, Scopus) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 602
  • Basım Tarihi: 2026
  • Doi Numarası: 10.1016/j.chemphys.2025.113022
  • Dergi Adı: Chemical Physics
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, INSPEC
  • Anahtar Kelimeler: Elastic, Ferromagnetic, GGA + mBJ, Half-metallic, Optic, Thermodynamics
  • Gazi Üniversitesi Adresli: Evet

Özet

The ferromagnetic phases of LiCrZ3 (Z = Cl, Br, I) single perovskites are the most stable magnetic phases. Each single perovskite was obtained as an elastically stable material, and each material was ductile. The total magnetic moment values were obtained as 4.00 μB/f.u. for LiCrZ3. The most partial contributions in each group came from Cr-transition metals. LiCrZ3 materials exhibit a true half-metallic nature, displaying metallic behavior in up-spin orientations and semiconducting behavior in down-spin orientations. Thermodynamic calculations depending on temperature and pressure have been performed. The results of structural, electronic, elastic, and thermodynamic calculations, such as volume, Debye temperatures, and bulk modulus, are consistent. Heat capacity values take their constant values after 300 K for LiCrCl3. While the remarkable electronic, magnetic, elastic, and thermodynamic properties of LiCrZ3 (Z = Cl, Br, I) single perovskites make them suitable for spintronic technologies, their optical properties will also guide their use in optoelectronic technologies.