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

Abstract

Lithium metasilicate (Li ₂SiO 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.

Abstract

All-solid-state Li ⁺-based battery with three-dimensional ternary Li ₂SiO ₃ electrolyte.