Metric Tensor Formulation of Strain in Density-Functional Perturbation Theory

Details Metric Tensor Formulation of Strain in Density-Functional Perturbation Theory Metric Tensor Formulation of Strain in Density-Functional Perturbation Theory

2004-09-10

arxiv.org/abs/cond-mat/0409269v1

Physics

Condensed Matter

Materials Science

25 pages, no figures, submitted to Phys. Rev. B

Scientific paper

10.1103/PhysRevB.71.035117

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.

Affiliated with

Also associated with

No associations

Rating

Metric Tensor Formulation of Strain in Density-Functional Perturbation Theory does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Metric Tensor Formulation of Strain in Density-Functional Perturbation Theory, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Metric Tensor Formulation of Strain in Density-Functional Perturbation Theory will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-245319