DFT Insights into the Physical Properties of Layered LiMnSe2 and LiMnTe2 Compounds

Benmakhlouf A., Faid F., Ghermoul N., ÖZDOĞAN K., Helaimia T., Bouhemadou A., ...Daha Fazla

Metals, cilt.14, sa.9, 2024 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 14 Sayı: 9
  • Basım Tarihi: 2024
  • Doi Numarası: 10.3390/met14091036
  • Dergi Adı: Metals
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Aerospace Database, Applied Science & Technology Source, Chemical Abstracts Core, Communication Abstracts, INSPEC, Metadex, Directory of Open Access Journals, Civil Engineering Abstracts
  • Anahtar Kelimeler: elastic properties, electronic band structure, ferromagnetism, first-principles calculations, half-metal, layered transition-metal dichalcogenides, Slater–Pauling
  • Yıldız Teknik Üniversitesi Adresli: Evet

Özet

Using state-of-the-art first-principles electronic-band-structure calculations alongside density functional theory, we investigated the structural, elastic, electronic, and magnetic properties of LiMnZ2 (Z = Se, Te) compounds with a trigonal structure. Initially, we determined the equilibrium lattice structure and atomic positions, which aligned well with experimental values. Ferromagnetism was shown to be more favorable than the non-magnetic state. The elastic constants, cohesive energies, and formation energies indicated that the studied compounds were mechanically stable in the experimentally determined trigonal lattice. The analysis of spin-polarized band structures and density of states revealed that both LiMnZ2 compounds exhibited perfect half-metallic characters. The total spin magnetic moment per formula unit adhered to the Slater–Pauling rule, being exactly 4 μΒ, mainly concentrated at the Mn atoms due to the strong spin polarization of the Mn d orbitals. We anticipate that our results will prompt further experimental and computational studies for the application of these layered materials in practical devices.