Generalized-gradient-functional treatment of strain in density-functional perturbation theory

D. R. Hamann; Karin M. Rabe; David Vanderbilt

doi:10.1103/PhysRevB.72.033102

Generalized-gradient-functional treatment of strain in density-functional perturbation theory

D. R. Hamann, Karin M. Rabe, David Vanderbilt

School of Arts and Sciences, Physics & Astronomy

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

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.

Original language	English (US)
Article number	033102
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	72
Issue number	3
DOIs	https://doi.org/10.1103/PhysRevB.72.033102
State	Published - Jul 15 2005

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.72.033102

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title = "Generalized-gradient-functional treatment of strain in density-functional perturbation theory",

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.",

author = "Hamann, {D. R.} and Rabe, {Karin M.} and David Vanderbilt",

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N2 - 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.

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Generalized-gradient-functional treatment of strain in density-functional perturbation theory

Abstract

All Science Journal Classification (ASJC) codes

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