First-principles studies of electronic properties in lithium metasilicate (LiSiO).

Lithium metasilicate (LiSiO), 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 , 2p , 2p ) and (3s, 3p , 3p , 3p )-(2s, 2p , 2p , 2p ), 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.