Mechanism of Li-insertion into spinel-structured Li0.5TiO2

Abstract

First-principles calculations of Li-insertion into spinel-structured titanate Li_0.5TiO₂ reveal a mechanism underlying the intercalation behaviour of this material. A key factor is the accommodation of charge density transferred to the host lattice upon lithium insertion. The strong coupling between the electronic degrees of freedom and structural deformations is responsible for the observed two-phase intercalation behaviour in spinel-structured titanate.