ABSTRACT
Lithium-sulfur (Li2S) exhibits an unusual lattice symmetry (cubic crystal). The theoretical framework based on the first-principles calculations is utilized to investigate the essential properties of the Li2S compound. The geometric structure, charge density, and density of states could be utilized to identify the essential properties of condensed matter systems. The completed picture about multi-hybridization in Li-S bonds could be verified in the optimal Moire superlattice, the atom-dominated electronic energy spectrum, the spatial charge densities, and the atom- and orbital-decomposed van Hove singularities. The significant multi-hybridization of Li–[2s] and S-[3s, 3px , 3py , 3pz ] orbitals could determine the rich properties of this compound. This theoretical analysis has developed and can be generalized into other systems in comprehending cathode, anode, and electrolyte materials in rechargeable batteries.
