First-principles studies of electronic properties in lithium metasilicate (Li2SiO3)

Abstract

Lithium metasilicate (Li₂SiO₃), 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.