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

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.