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 LiTi2O4, Li4Ti5O12, Li2Ti2O4 and Li7Ti5O12, 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 LiTi2O4, Li4Ti5O12, Li2Ti2O4 and Li7Ti5O12. These results not only reveal the fundamental origin of optical properties but also provide practical guidance on optical applications for these materials.