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Structure and energy of the 90 degrees partial dislocation in diamond: a combined Ab initio and elasticity theory
1Department of Physics, University of California, Berkeley, California 94720, USA.
Physical Review Letters
|September 16, 2000
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.