First-principles study of a tilt grain boundary in rutile

The atomic and electronic structure of a tilt grain boundary in rutile TiO₂ has been calculated in an ab initio manner. The method employs a plane-wave basis set and optimized pseudopotentials and is carried out within the local-density approximation of density-functional theory. The study focuses on the structure and energy of the {∑}=15 36.9^∘{} (210)[001] tilt boundary, which is relaxed to equilibrium using a conjugate gradients iterative minimization technique. The calculations confirm the stability of a proposed atomic model for the boundary and provide some insight into its electronic structure. {} 1996 The American Physical Society.