Electronic structure of solid coronene: differences and commonalities to picene

Abstract

We have obtained the first-principles electronic structure of solid coronene, which has been recently discovered to exhibit superconductivity with potassium doping. Since coronene, along with picene, the first aromatic superconductor, now provide a class of superconductors as solids of aromatic compounds, here we compare the two cases in examining the electronic structures. In the undoped coronene crystal, where the molecules are arranged in a herringbone structure with two molecules in a unit cell, the conduction band above an insulating gap is found to comprise four bands, which basically originate from the lowest two unoccupied molecular orbitals (doubly-degenerate, reflecting the high symmetry of the molecular shape) in an isolated molecule but the bands are entangled as in solid picene. The Fermi surface for a candidate of the structure of K${}_x$coronene with $x=3$, for which superconductivity is found, comprises multiple sheets, as in doped picene but exhibiting a larger anisotropy with different topology.

5 pages, to be published in Phys. Rev. B

References in corpus (4)

• Comparison of Ab initio Low-Energy Models for LaFePO, LaFeAsO, BaFe2As2, LiFeAs, FeSe and FeTe: Electron Correlation and Covalency
• Electronic Correlation effects in superconducting picene from ab-initio calculations
• Electronic properties of molecular solids: the peculiar case of solid Picene
• Unconventional superconductivity originating from disconnected Fermi surfaces in the iron-based compound

Cited by in corpus (7)

• Ab initio derivation of electronic low-energy models for C60 and aromatic compounds
• 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 photoemission from the Fermi level in potassium intercalated picene and coronene films: structure, polaron or correlation physics?
• Ab initio electronic and geometrical structures of tripotassium-intercalated phenanthrene
• Electronic structure of undoped and potassium doped coronene investigated by electron energy-loss spectroscopy
• Robust $s\pm$ Superconductivity in a Two-Band Hubbard-Fr{ö}hlich Model of Alkali Doped Organics