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.