Abstract
The direct calculation of elastic and piezoelectric tensors utilizing density-functional perturbation theory has been extended to encompass generalized-gradient-approximation functionals. Expressions for the first- and second-order exchange-correlation potentials and energies are found to have structures particular to the strain perturbation.
- Received 7 April 2005
DOI:https://doi.org/10.1103/PhysRevB.72.033102
©2005 American Physical Society