First-Principles Electronic Structure of Solid Picene

Abstract

To explore the electronic structure of the first aromatic superconductor, potassium-doped solid picene which has been recently discovered by Mitsuhashi et al with the transition temperatures $T_c=7-20$ K, we have obtained a first-principles electronic structure of solid picene as a first step toward the elucidation of the mechanism of the superconductivity. The undoped crystal is found to have four conduction bands, which are characterized in terms of the maximally localized Wannier orbitals. We have revealed how the band structure reflects the stacked arrangement of molecular orbitals for both undoped and doped (K${}_3$picene) cases, where the bands are not rigid. The Fermi surface for K${}_3$picene is a curious composite of a warped two-dimensional surface and a three-dimensional one.

5 pages, 4 figures

References in corpus (1)

• Single-Component Molecular Metals as Multiband π-d Systems

Cited by in corpus (28)

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• Electronic Correlation effects in superconducting picene from ab-initio calculations
• Intercalant and intermolecular phonon assisted superconductivity in K-doped picene
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• 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
• Crystal structure and electronic states of tripotassium picene
• Electronic properties of molecular solids: the peculiar case of solid Picene
• Electronic structure of pristine and K-doped solid picene: Non-rigid-band change and its implication for electron-intramolecular-vibration interaction
• Spectral properties of transition metal pnictides and chalcogenides: angle-resolved photoemission spectroscopy and dynamical mean field theory
• Ab initio electronic and geometrical structures of tripotassium-intercalated phenanthrene
• Electronic structure of undoped and potassium doped coronene investigated by electron energy-loss spectroscopy
• Exciton character in picene molecular solids
• Dynamic response and electronic structure of potassium doped picene investigated by electron energy-loss spectroscopy
• Local and non-local electron-phonon couplings in K3Picene and the effect of metallic screening
• 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
• Correlated Electronic Structures and the Phase Diagram of Hydrocarbon-based Superconductors
• Ba${}_2$phenanthrene is the main component in the Ba-doped phenanthrene sample
• Hybridized electronic states in potassium-doped picene probed by soft x-ray spectroscopies
• Theory of metal-intercalated phenacenes: Why molecular valence 3 is special
• Structural and electronic changes of pentacene induced by potassium doping
• The role of potassium orbitals in the metallic behavior of K3picene
• Robust $s\pm$ Superconductivity in a Two-Band Hubbard-Fr{ö}hlich Model of Alkali Doped Organics