Phys. Rev. B 31, 6541–6551 (1985)Total-energy gradients and lattice distortions at point defects in semiconductorsReceived 9 October 1984; published in the issue dated 15 May 1985 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. © 1985 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.31.6541
DOI:
10.1103/PhysRevB.31.6541
PACS:
61.70.Rj, 71.55.Fr
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.