Abstract
Electronic structure and total-energy calculations have been performed for and using density-functional theory with generalized gradient corrections. To understand the fracture and deformation behavior in chalcopyrites, we calculated the cleavage and generalized stacking fault energies in and and demonstrated a brittle character of crack propagation. Antiphase boundary and intrinsic stacking fault defects have low formation energies and are quite probable in these chalcopyrites. The main slip system and preferable cleavage plane should be and (112), respectively. For the ⟨110⟩(001) and dislocations in , we predict a strong tendency for splitting in two partials.
- Received 20 May 2005
DOI:https://doi.org/10.1103/PhysRevB.73.035207
©2006 American Physical Society