Transition states and rearrangement mechanisms from hybrid eigenvector-following and density functional theory. Application to C10H10 and defect migration in crystalline silicon

摘要

Hybrid eigenvector-following (EF) using variational eigenvector refinement and tangent space minimisation are combined with plane-wave density-functional calculations to characterise rearrangements of C10H10 and a variety of defect migration processes in crystalline silicon. For silicon we compare local and 'non-local' density functionals and supercells containing 64(+/-1) and 216(+1) atoms. Changes in the supercell size and the density functional can produce significant changes in the mechanisms. (C) 2001 Elsevier Science B.V. All rights reserved. [References: 34]