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Downfolding electron-phonon Hamiltonians from ab-initio calculations: application to K$_3$Picene
Strongly Correlated Electrons · Submitted 16 Jun 2014
abstract compiled · 2026-09-23 · no language-model review
The authors' main claim 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 $\approx$ 0.2 eV.
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The abstract, sentence by sentence
We propose an electron-phonon parameterization which reliably reproduces the geometry and harmonic frequencies of a real system. 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 $\approx$ 0.2 eV.
background contribution method result interpretation main claim
| # | sentence | role | the authors' own work | states the main conclusion | strength |
|---|---|---|---|---|---|
| s0 | We propose an electron-phonon parameterization which reliably reproduces the geometry and harmonic frequencies of a real system. | contribution 0.89 | 0.86 | 0.06 | asserted 0.94 |
| s1 | 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. | contribution 0.61 | 0.70 | 0.05 | asserted 1.00 |
| s2 | 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. | contribution 0.64 | 0.23 | 0.05 | asserted 0.71 |
| s3 | The Hamiltonian parameters are derived from ab-initio density functional theory, and the lattice model is solved by dynamical mean-field theory. | method 1.00 | 0.93 | 0.03 | asserted 0.99 |
| s4 | Our calculations include the effects of electron-electron interactions and local electron-phonon couplings. | method 0.93 | 0.90 | 0.04 | asserted 0.99 |
| s5 | 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 $\approx$ 0.2 eV. | result 0.98 | 0.94 | 0.81 | asserted 1.00 |
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The paper
Original abstract
We propose an electron-phonon parameterization which reliably reproduces the geometry and harmonic frequencies of a real system. 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 $\approx$ 0.2 eV.
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How the literature uses it
3 arXiv papers cite this in 5 sentences
Papers whose main result relates to this one's
States a conflicting result 2 papers
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Using density functional theory we show that electron-phonon interaction accounts for T$_c ~ 3-8$ K.
Intercalant and intermolecular phonon assisted superconductivity in K-doped picene · 0.92
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We show that the coupling of the high-energy C bond-stretching phonons to the {\pi} molecular orbitals for a doping of ~3 electrons per picene molecule is sufficiently strong to reproduce the experimental Tc of 18 K within Migdal-Eliashberg theory.
Vibrational spectrum and electron-phonon coupling of doped solid picene from first principles · 0.88
Papers citing it · 2 sentences without a confident label
Cites it as background 2 papers
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Established downfolding methods for the electron-electron and electron-phonon interactions [ref] are the cRPA [ref] and cDFPT [ref] , respectively.
Phonon Self-Energy Corrections: To Screen, or Not to Screen · Introduction · 0.87
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For example, a detailed and computationally expensive treatment of electronic [ref] and electron-ion [ref] correlations as well as complex dynamical and nonequilibrium phenomena is often only feasible for the low-energy model.
Downfolding approaches to electron-ion coupling: Constrained density-functional perturbation theory for molecules · Introduction · 0.80
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