Electronic, magnetic, optical, and thermoelectric properties of K<sub>2</sub>OsCl<sub>6</sub> for spintronic and energy harvesting applications

Creative Commons License

Elkenany E. B., Fatmi M., YAYLACI M., Albargi H. B., Smerat A., Dhahri R., ...Daha Fazla

SCIENTIFIC REPORTS, cilt.16, sa.1, 2026 (SCI-Expanded, Scopus) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 16 Sayı: 1
  • Basım Tarihi: 2026
  • Doi Numarası: 10.1038/s41598-026-44862-1
  • Dergi Adı: SCIENTIFIC REPORTS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, BIOSIS, Chemical Abstracts Core, EMBASE, MEDLINE, Directory of Open Access Journals, Zoological Record, Academic Search Ultimate (EBSCO), Natural Science Collection (ProQuest), Biological Science Database (ProQuest), Biomedical Reference Collection: Corporate Edition (EBSCO), Health Research Premium Collection (ProQuest)
  • Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
  • Recep Tayyip Erdoğan Üniversitesi Adresli: Evet

Özet

We report a comprehensive first-principles study of the structural, electronic, magnetic, optical, and thermoelectric properties of the double perovskite K2OsCl6 using density functional theory (DFT) within the generalized gradient approximation (GGA). The calculations predict a ferromagnetic ground state with a total magnetic moment of similar to 1.99 mu B per formula unit, largely arising from Os atoms (similar to 1.33 mu B). Spin-resolved electronic band structures reveal robust half-metallicity, featuring a metallic majority-spin channel and a direct minority-spin band gap of similar to 0.8 eV, yielding nearly 100% spin polarization at the Fermi level. The optimized lattice constant of 10.45 angstrom shows excellent agreement with experimental data. Optical analysis demonstrates strong spin-dependent behavior in the visible and ultraviolet regions, with a peak absorption coefficient of similar to 1.5 x 10(5) cm(-1) at 6 eV and static dielectric constants of 4.2 (spin-up) and 3.8 (spin-down). The refractive index exhibits anomalous dispersion, reaching refractive index values up to 2.8 in the visible range. Thermoelectric calculations indicate a Seebeck coefficient of similar to 180 mu V/K at 900 K, electrical conductivity of 4.5 x 10(5) Omega(-1) m(-1), and low thermal conductivity of 2.8 W m(-1) K-1 at room temperature.