Abstract
A parameter-free, self-consistent method for calculating the gradient of the total energy (i.e., forces on atoms) of point defects in semiconductors is described. It is shown that under two conditions, (i) the pseudopotential approach and (ii) the inclusion of basis-set derivatives, the Hellmann-Feynman theorem can be applied. The convergence properties of the force calculation are examined, and the method is used to study the breathing distortions of the vacancy in silicon. The results, such as the direction and amplitude of the distortions and the force constants, are compared to other calculations and to available experimental data.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.