Condensed Matter, abstract
cond-mat/0409269
From: D. R. Hamann [view email]
Date: Fri, 10 Sep 2004 14:51:30 GMT (316kb)
Metric Tensor Formulation of Strain in Density-Functional Perturbation
Theory
Authors:
D. R. Hamann, (1,2,3)
Xifan Wu, (1)
Karin M. Rabe (1),
David Vanderbilt (1) ((1)Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, (2)Bell Laboratories, Lucent Technologies, Murray Hill, NJ, (3)Mat-Sim Research LLC, Murray Hill, NJ)
Comments: 25 pages, no figures, submitted to Phys. Rev. B
Subj-class: Materials Science; Other
The direct calculation of the elastic and piezoelectric tensors of solids can
be accomplished by treating homogeneous strain within the framework of
density-functional perturbation theory. By formulating the energy functional in
reduced coordinates, we show that the strain perturbation enters only through
metric tensors, and can be treated in a manner exactly paralleling the
treatment of other perturbations. We present an analysis of the strain
perturbation of the plane-wave pseudopotential functional, including the
internal strain terms necessary to treat the atomic-relaxation contributions.
Procedures for computationally verifying these expressions by comparison with
numerical derivatives of ground-state calculations are described and
illustrated.
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