Electronic Structure of Titanium Oxide Crystal Surface with Lithium Atom on the Surface

Abstract

AbstractThe electronic structure of the bulk TiO2 in the rutile structure, geometric and electronic structure of two dimensional titanium oxide and lithium titanium oxide layers have been investigated. Not only density functional approach within the local density approximation (LDA) but also GW approach has been tried and the LDA electronic band structures have been compared with the quasiparticle energy structures. The unit cells which include a few atomic layers and open space of more than several angstroms have been used as geometric model of the surface. The surface geometric relaxation has been investigated by the Car-Parrrinello quantum molecular dynamics method based on the plane wave basis with pseudo potential within Becke-Lee-Yang-Parr (BLYP) generalized gradient approximation (GGA) and the quasiparticle energy structure has been obtained by the GW method based on the linearized muffin tin orbital (LMTO) basis with the atomic sphere approximation (ASA). Good applicability of this hybridized first principles approach has been confirmed.