  Lithium metasilicate (Li2SiO3) has attracted considerable interest as a
promising electrolyte material for potential use in lithium batteries. However,
its electronic properties are still not thoroughly understood. In this work,
density functional theory calculations were adopted, our calculations find out
that Li2SiO3 exhibits unique lattice symmetry (orthorhombic crystal), valence
and conduction bands, charge density distribution, and van Hove singularities.
Delicate analyses, the critical multi-orbital hybridizations in Li-O and Si-O
bonds 2s- (2s, 2px, 2py, 2pz) and (3s, 3px, 3py, 3pz)- (2s, 2px, 2py, 2pz),
respectively was identified. In particular, 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.
