Lattice dynamics and electron-phonon coupling in β-(BEDT-TTF)_2I_3 organic superconductor

Details Lattice dynamics and electron-phonon coupling in β-(BEDT-TTF)_2I_3 organic superconductor Lattice dynamics and electron-phonon coupling in β-(BEDT-TTF)_2I_3 organic superconductor

2000-03-17

arxiv.org/abs/cond-mat/0003297v2

Phys. Rev. B1, 62 (2000) 14476-14486

Physics

Condensed Matter

Superconductivity

15 pages, 5 figures, RevTeX 3.1 - Replacement for cond-mat 0003297 We have corrected Section IIE, where the analytical average

Scientific paper

10.1103/PhysRevB.62.14476

The crystal structure and lattice phonons of (BEDT-TTF)_2I_3 superconducting \beta-phase are computed and analyzed by the Quasi Harmonic Lattice Dynamics (QHLD) method. Whereas the crystal structure and its temperature and pressure dependence are properly reproduced within a rigid molecule approximation, this has to be removed to account for the specific heat data. Such a mixing between lattice and low-frequency intramolecular vibrations also yields good agreement with the observed Raman and infrared frequencies. From the eigenvectors of the low-frequency phonons we calculate the electron-phonon coupling constants due to the modulation of charge transfer (hopping) integrals. The hopping integrals are evaluated by the extended Hueckel method applied to all nearest-neighbor BEDT-TTF pairs in the ab crystal plane. From the averaged electron-phonon coupling constants and the QHLD phonon density of states we derive the Eliashberg coupling function, which compares well with that experimentally obtained from point-contact spectroscopy. The corresponding dimensionless coupling constant \lambda is found to be around 0.4 .

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