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) 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.
Physical Review B (Condensed Matter) 54(19), pp.13727-13733