Phys. Rev. B 72, 033102 (2005) [4 pages]Generalized-gradient-functional treatment of strain in density-functional perturbation theoryReceived 7 April 2005; published 6 July 2005 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. © 2005 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.72.033102
DOI:
10.1103/PhysRevB.72.033102
PACS:
71.15.−m, 62.20.Dc, 77.65.Bn, 71.15.Mb
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