Abstract
The atomic and electronic structure of a tilt grain boundary in rutile 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.
- Received 26 April 1996
DOI:https://doi.org/10.1103/PhysRevB.54.13727
©1996 American Physical Society