title: Mechanism of Li-insertion into spinel-structured Li0.5TiO2.
abstract: First-principles calculations of Li-insertion into spinel-structured titanate Li(0.5)TiO2 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.
authors.affiliation: Davy-Faraday Research Laboratory, University College London, Gower Street, London, United Kingdom. m.koudriachova@ucl.ac.uk
authors.forename: Marina V
authors.initials: MV
authors.lastname: Koudriachova