Abstract
A new model of Li intercalation into rutile and anatase structured titania has been developed from first principles calculations. The model includes both thermodynamic and kinetic effects and explains the observed differences in intercalation behavior and their temperature dependence. The important role of strong local deformations of the lattice and elastic screening of interlithium interactions is demonstrated. In addition, a new phase of is reported.
- Received 3 October 2000
DOI:https://doi.org/10.1103/PhysRevLett.86.1275
©2001 American Physical Society