  The Li2SiO3 compound, a ternary electrolyte compound of Lithium-ion based
batteries, exhibits unique geometric and band structures, an atom-dominated
energy spectrum, charge densities distributions, atom and orbital-projected
density of states, and strong optical responses. The state-of-the-art analysis,
based on an ab-initio simulation, have successfully confirmed the concise
physical/chemical picture and the orbital bonding in Li-O and Si-O bonds.
Additionally, the unusual optical response behavior includes a large redshift
of the onset frequency due to the extremely strong excitonic effect, the
polarization of optical properties along three-directions, 22 optical
excitations structures and the most prominent plasmon mode in terms of the
dielectric functions, energy loss functions, absorption coefficients, and
reflectance spectra. The close connections of electronic and optical properties
can identify a specific orbital hybridization for each distinct excitation
channel. The developed theoretical framework will be very appropriate for fully
comprehending the diverse phenomena of cathode/electrolyte/anode materials in
ion-based batteries.
