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

D. R. Hamann, Karin M. Rabe, and David Vanderbilt
Phys. Rev. B 72, 033102 – Published 6 July 2005
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    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.

    • Received 7 April 2005

    DOI:https://doi.org/10.1103/PhysRevB.72.033102

    ©2005 American Physical Society

    Authors & Affiliations

    D. R. Hamann1,2,3, Karin M. Rabe1, and David Vanderbilt1

    • 1Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA
    • 2Bell Laboratories, Lucent Technologies, Murray Hill, New Jersey, 07974, USA
    • 3Mat-Sim Research LLC, P. O. Box 742, Murray Hill, New Jersey, 07974, USA

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    Issue

    Vol. 72, Iss. 3 — 15 July 2005

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