Structure and energy of the 90 degrees partial dislocation in diamond: A combined ab initio and elasticity theory analysis

The core structure and stability of the 90 degrees partial dislocation in d iamond is studied within isotropic elasticity theory and nb initio total en ergy calculations. The double-period reconstruction is found to be more sta ble than the single-period reconstruction for a broad range of stress state s. The analysis of the ab initio results shows further that elasticity theo ry is valid for dislocation spacings as small as 10-20 Angstrom, thus allow ing ab initio calculations to provide reliable parameters for continuum the ory analysis.