Reconstruction energies of partial dislocations in cubic semiconductors

Abstract

The relative stability of the single period and double period reconstructions in the 90\ifmmode^\circ\else\textdegree\fi{} partial dislocation core is investigated across the cubic-semiconductor family. The effect of pressure on the phase stability is investigated for the elemental semiconductors. The relative phase stability of the reconstructions is correlated to the bulk crystal's propensity for bond bending versus bond stretching. It is observed that when the Kleinman parameter [Phys. Rev. 128, 2614 (1962)] of a crystal is less than 0.6, the double period reconstruction is favored.