Volume 64, Number 1, October 2003
|Page(s)||104 - 110|
|Section||Condensed matter: electronic structure, electrical, magnetic, and optical properties|
|Published online||01 November 2003|
Phonon dispersion and electron-phonon interaction for from first-principles calculations
Forschungszentrum Karlsruhe, Institut für Festkörperphysik
P.O. Box 3640, D-76021 Karlsruhe, Germany
2 BASF IT Services GmbH - D-67056 Ludwigshafen, Germany
Accepted: 25 July 2003
We present a first-principles investigation of the lattice dynamics and electron-phonon coupling of the high- superconductor within the framework of density functional perturbation theory using a mixed-basis pseudopotential method. The calculated phonon dispersion curves are in excellent agreement with Raman, infrared and neutron data. Calculation of the Eliashberg function leads to a small electron-phonon coupling in disagreement with earlier approximate treatments. Our calculations strongly support the view that conventional electron-phonon coupling is not an important contribution to superconductivity in high- materials.
PACS: 74.25.Kc – Phonons / 74.72.Bk – -based cuprates / 78.30.-j – Infrared and Raman spectra
© EDP Sciences, 2003
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