DFT Insights into the Physical Properties of Layered LiMnSe2 and LiMnTe2 Compounds
Metals, cilt.14, sa.9, 2024 (SCI-Expanded, Scopus)
- 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.