The first-principles study for the novel optical properties of LiTi2O4, Li4Ti5O12, Li2Ti2O4 and Li7Ti5O12

Abstract With the first-principles method based on the density functional theory (DFT), we studied novel optical properties of LiTi 2 O 4 , Li 4 Ti 5 O 12 , Li 2 Ti 2 O 4 and Li 7 Ti 5 O 12 , respectively. According to the calculated electronic structures, the electron redistribution upon Li-ion intercalation has an obvious influence on the electronic transitions between O 2p and Ti 3d states, resulting in distinctions of optical properties between LiTi 2 O 4 , Li 4 Ti 5 O 12 , Li 2 Ti 2 O 4 and Li 7 Ti 5 O 12 . These results not only reveal the fundamental origin of optical properties but also provide practical guidance on optical applications for these materials.