ABSTRACT
The ternary 3D Li2SiO3 compound, which could serve as the electrolyte material of Li+-based batteries (LIBs), exhibits the unique lattice symmetry (an orthorhombic crystal), valence and conduction bands, charge density distribution, and van Hove singularities. Their delicate analyses, being based on the reliable first-principles calculations, are utilized to identify the critical multi-orbital hybridizations in LiO and SiO bonds 2s-(2s, 2p x , 2p y , 2p z ) and (3s, 3p x , 3p y , 3p z )–(2s, 2p x , 2p y , 2p z ), respectively. This system shows a quite huge indirect gap of E g ≈ 5.077 eV. Therefore, there exist many strong covalent bondings, with the obvious anisotropy and nonuniformity. On the contrary, the spin-dependent magnetic configurations are thoroughly absent. The theoretical framework could be generalized to explore the essential properties of cathode and anode materials of oxide compounds.
