Downfolding electron-phonon Hamiltonians from ab initio calculations: Application to K-3 picene (Articolo in rivista)

Type
Label
  • Downfolding electron-phonon Hamiltonians from ab initio calculations: Application to K-3 picene (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.90.115435 (literal)
Alternative label
  • Giovannetti, Gianluca; Casula, Michele; Werner, Philipp; Mauri, Francesco; Capone, Massimo (2014)
    Downfolding electron-phonon Hamiltonians from ab initio calculations: Application to K-3 picene
    in Physical review. B, Condensed matter and materials physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Giovannetti, Gianluca; Casula, Michele; Werner, Philipp; Mauri, Francesco; Capone, Massimo (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 90 (literal)
Rivista
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  • 6 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 11 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • CNR IOM Democritos Natl Simulat Ctr; International School for Advanced Studies; Centre National de la Recherche Scientifique (CNRS); Centre National de la Recherche Scientifique (CNRS); University of Fribourg (literal)
Titolo
  • Downfolding electron-phonon Hamiltonians from ab initio calculations: Application to K-3 picene (literal)
Abstract
  • We propose an electron-phonon parametrization which is constructed to reproduce target geometry and harmonic frequencies taken from first principles calculations or experiment. With respect to standard electron-phonon models, it adds a \"double-counting\" correction, which takes into account the lattice deformation as the system is dressed by low-energy electron-phonon processes. We show the importance of this correction by studying potassium-doped picene (K-3 picene), recently claimed to be a superconductor with a T-c of up to 18 K. The Hamiltonian parameters are derived from ab initio density functional theory, and the lattice model is solved by dynamical mean-field theory. Our calculations include the effects of electron-electron interactions and local electron-phonon couplings. Even with the inclusion of a strongly coupled molecular phonon, the Hubbard repulsion prevails and the system is an insulator with a small Mott gap of approximate to 0.2 eV. (literal)
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