First-principles studies of electronic properties in lithium metasilicate (Li 2 SiO 3 ).

Lithium metasilicate (Li 2 SiO 3 ), which could serve as the electrolyte material in Li + -based batteries, exhibits unique lattice symmetry (an orthorhombic crystal), valence and conduction bands, charge density distribution, and van Hove singularities. Delicate analyses, based on reliable first-principles calculations, are utilized to identify the critical multi-orbital hybridizations in Li-O and Si-O 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 huge indirect gap of 5.077 eV. Therefore, there exist many strong covalent bonds, with obvious anisotropy and non-uniformity. On the other hand, 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.