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

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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 languageEnglish (US)
Article number033102
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number3
StatePublished - Jul 15 2005

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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