Crystalline and electronic structures of lithium silicates: A density functional theory study

► We calculate crystalline and electronical structures of two lithium silicates, Li2SiO3 and Li4SiO4. ► We examine changes in the binding energy, band gap, electronic density mapping of two lithium silicates. ► The Si 3s and 3p orbital will hybridize strongly in Li2SiO3, but not in Li4SiO4. ► For the first time calculated the mechanical properties of these two lithium silicates.