Vibrational spectrum and electron-phonon coupling of doped solid picene from 
first principles

Subedi, A.; Boeri, L.

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Vibrational spectrum and electron-phonon coupling of doped solid picene from first principles

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Boeri, L.
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;
Former Research Groups, Max Planck Institute for Solid State Research, Max Planck Society;
Department Solid State Spectroscopy (Bernhard Keimer), Max Planck Institute for Solid State Research, Max Planck Society;

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Subedi, A., & Boeri, L. (2011). Vibrational spectrum and electron-phonon coupling of doped solid picene from first principles. Physical Review B, 84(2): 020508(R).

Cite as: https://hdl.handle.net/21.11116/0000-000E-BE45-F

Abstract

We study superconductivity in doped solid picene (C(22)H(14)) with linear response calculations of the phonon spectrum and electron-phonon (ep) interaction. We show that the coupling of the high-energy C bond-stretching phonons to the pi molecular orbitals for a doping of similar to 3 electrons per picene molecule is sufficiently strong to reproduce the experimental T(c) of 18 K within Migdal-Eliashberg theory. For hole doping, we predict a similar coupling leading to a maximum T(c) of 6 K. However, we argue that, due to its molecular nature, picene may belong to the same class of strongly correlated ep superconductors as fullerides. We propose several experimental tests for this hypothesis and suggest that intercalated hydrocarbons with different arrangements and numbers of benzene rings may be used to study the interplay between ep interaction and strong electronic correlations in the highly nonadiabatic limit.