Open circuit voltage profile for Li-intercalation in rutile and anatase from first principles

Ab initio calculations of lithium intercalation into rutile- and anatase structured titanium dioxide are presented. An analysis of self-ordering at different depths of discharge is performed. The open circuit voltage profile is calculated. It reproduces and explains the characteristic features of experimental discharge curves. (C) 2002 Elsevier Science B.V. All rights reserved.