Diversified properties in 3D ternary oxide compound: Li2SiO3

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

Date of Award	2020
Original language	English
Supervisor	Min-Fa Lin (Supervisor)