First-princirples study of pi -bonded (100) planar deffects in diamond

摘要

A [eriodic density functional study of the high-energy pi -bonded (100) stacking fault in diamond that can serve as a prototype of a twist grain boundary has been carried out. Information on formation energies, geometries and the electronic structure has been obtaiined. A single point electronic structure calculation of a sum 5 twist grain boundary based on the geometry taken from a moecular dynamics simulation has also been performed.