Electronic Correlation effects in superconducting picene from ab-initio calculations

Abstract

We show, by means of ab-initio calculations, that electron-electron correlations play an important role in potassium-doped picene ($K_x$-picene), recently characterized as a superconductor with $T_c=18K$. The inclusion of exchange interactions by means of hybrid functionals reproduces the correct gap for the undoped compound and predicts an antiferromagnetic state for $x=3$, where superconductivity has been observed. The latter finding is compatible with a sizable value of the correlation strength, in agreement with simple estimates. Our results highlight the similarity between potassium-doped picene and alkali-doped fulleride superconductors.

5 pages, 3 figures

References in corpus (12)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Superconductivity in Fullerides
• Strongly Correlated Superconductivity
• Modeling the Unconventional Superconducting Properties of Expanded A${}_3$C${}_{60}$ Fullerides
• Electronic Correlations in Oligo-acene and -thiophene Organic Molecular Crystals
• Strongly Correlated Superconductivity and Pseudogap Phase near a multi-band Mott Insulator
• First-Principles Electronic Structure of Solid Picene
• Electronic structure and correlations in pristine and potassium doped Cu-Phthalocyanine molecular crystals
• Electronic structure of pristine and K-doped solid picene: Non-rigid-band change and its implication for electron-intramolecular-vibration interaction
• Evidence for the formation of a Mott state in potassium-intercalated pentacene
• Strongly Correlated Superconductivity rising from a Pseudo-gap Metal

Cited by in corpus (34)

• Correlation-enhanced electron-phonon coupling: Applications of GW and screened hybrid functional to bismuthates, chloronitrides, and other high Tc superconductors
• Ab initio derivation of electronic low-energy models for C60 and aromatic compounds
• Intercalant and intermolecular phonon assisted superconductivity in K-doped picene
• Vibrational spectrum and electron-phonon coupling of doped solid picene from first principles
• Density functional calculations of the electronic structure and magnetic properties of the hydrocarbon K3picene superconductor near the metal-insulator transition
• Accessing surface Brillouin zone and band structure of picene single crystals
• First-principles structural optimization and electronic structure of the superconductor picene for various potassium doping levels
• Investigation on synthesis and physical properties of metal doped picene solids
• Absence of metallicity in K-doped picene: Importance of electronic correlations
• Absence of photoemission from the Fermi level in potassium intercalated picene and coronene films: structure, polaron or correlation physics?
• Electronic structure of solid coronene: differences and commonalities to picene
• Retardation effects and the Coulomb pseudopotential in the theory of superconductivity
• Structural and bonding character of potassium-doped p-terphenyl superconductors
• Electronic structure of undoped and potassium doped coronene investigated by electron energy-loss spectroscopy
• A combined experimental and computational study of the pressure dependence of the vibrational spectrum of solid picene C_22H_14
• Local and non-local electron-phonon couplings in K3Picene and the effect of metallic screening
• Downfolding electron-phonon Hamiltonians from ab-initio calculations: application to K${}_3$Picene
• Crystal structure search and electronic properties of alkali doped phenanthrene and picene
• Electron-doped organics: Charge-disproportionate insulators and Hubbard-Fröhlich metals
• Critical Reinvestigation on Vibronic Couplings in Picene from View of Vibronic Coupling Density Analysis
• A path to poor coherence in heavy fermions from Mott physics and hybridization
• Vibrational spectrum of solid picene (C_22H_14)
• Correlated Electronic Structures and the Phase Diagram of Hydrocarbon-based Superconductors
• Superconductivity in Solid Benzene Molecular Crystal
• Electronic correlations stabilize the antiferromagnetic Mott state in Cs${}_3$C${}_{60}$
• Ba${}_2$phenanthrene is the main component in the Ba-doped phenanthrene sample
• Stable structural phase of potassium-doped p-terphenyl and its semiconducting state
• Van der Waals density functional study of the structural and electronic properties of La-doped phenanthrene
• Theory of metal-intercalated phenacenes: Why molecular valence 3 is special
• Hybridized electronic states in potassium-doped picene probed by soft x-ray spectroscopies
• Structural and electronic changes of pentacene induced by potassium doping
• The role of potassium orbitals in the metallic behavior of K3picene
• Electronic excitation spectrum of doped organic thin films investigated using electron energy-loss spectroscopy
• Robust $s\pm$ Superconductivity in a Two-Band Hubbard-Fr{ö}hlich Model of Alkali Doped Organics