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Linear-Response Calculations of Electron-Phonon Coupling Parameters and Free Energies of Defects

Published online by Cambridge University Press:  10 February 2011

Andrew A. Quong  and
Amy Y. Liu
Andrew A. Quong
Affiliation:
Sandia National Laboratories, Livermore CA 94551-0969
Amy Y. Liu
Affiliation:
Department of Physics, Georgetown University, Washington, DC 20057
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Abstract

Linear-response theory provides an efficient approach for calculating the vibrational properties of solids. Moreover, because the use of supercells is eliminated, points with little or no symmetry in the Brillouin zone can be handled. This allows accurate determinations of quantities such as real-space force constants and electron-phonon coupling parameters. We present highly converged calculations of the spectral function α2F(ω) and the average electron-phonon coupling for Al, Pb, and Li. We also present results for the free energy of vacancy formation in Al calculated within the harmonic approximation.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 13
Copyright
Copyright © Materials Research Society 1996

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