Back to Search
Start Over
DFT Insights into the Physical Properties of Layered LiMnSe 2 and LiMnTe 2 Compounds.
- Source :
- Metals (2075-4701); Sep2024, Vol. 14 Issue 9, p1036, 13p
- Publication Year :
- 2024
-
Abstract
- 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 LiMnZ<subscript>2</subscript> (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 LiMnZ<subscript>2</subscript> compounds exhibited perfect half-metallic characters. The total spin magnetic moment per formula unit adhered to the Slater–Pauling rule, being exactly 4 μ<subscript>Β</subscript>, 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 20754701
- Volume :
- 14
- Issue :
- 9
- Database :
- Complementary Index
- Journal :
- Metals (2075-4701)
- Publication Type :
- Academic Journal
- Accession number :
- 180015938
- Full Text :
- https://doi.org/10.3390/met14091036