Mechanism of lithium intercalation in titanates

First principles calculations of Li insertion in a variety of titanate structures have revealed a common mechanism underlying the intercalation behavior of these materials. The mechanism is based on the accommodation of the electron density donated upon intercalation in particular orbitals of Ti ions and is governed by a strong coupling between the structural and electronic degrees of freedom. A new predictive model is developed which relates the local structure of TiO₂ polymorphs to their phase behavior upon Li intercalation.