Abstract
The ternary three-dimension Li2SiO3 compound, which could serve as the electrolyte material of Lithium ion-based batteries, displays the unique lattice symmetry (an orthorhombic crystal), valence and conduction bands, charge density distribution, and van Hove singularities. Their delicate analyses, being based on the reliable first-principles calculations, are utilized to identify 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. This system shows a quite huge indirect- gap semiconductor of Eg = 5.077 eV. Therefore, there exist many strong covalent bonding, with the 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. Keywords: First-principles calculation, density-functional theory, solid-state electrolyte, lithium battery, Lithium metasilicate.
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