title: Structure and energy of the 90 degrees partial dislocation in diamond: a combined Ab initio and elasticity theory analysis.
abstract: The core structure and stability of the 90 degrees partial dislocation in diamond is studied within isotropic elasticity theory and ab initio total energy calculations. The double-period reconstruction is found to be more stable than the single-period reconstruction for a broad range of stress states. The analysis of the ab initio results shows further that elasticity theory is valid for dislocation spacings as small as 10-20 A, thus allowing ab initio calculations to provide reliable parameters for continuum theory analysis.
authors.affiliation: Department of Physics, University of California, Berkeley, California 94720, USA.
authors.forename: X
authors.initials: X
authors.lastname: Blase
authors.forename: K
authors.initials: K
authors.lastname: Lin
authors.forename: A
authors.initials: A
authors.lastname: Canning
authors.forename: S G
authors.initials: SG
authors.lastname: Louie
authors.forename: D C
authors.initials: DC
authors.lastname: Chrzan