First-Principles Electronic Structure of Solid Picene

DOI Web Site Web Site 22 Citations 19 References
  • Kosugi Taichi
    Department of Physics, University of Tokyo Research Institute for Computational Sciences (RICS), AIST
  • Miyake Takashi
    Research Institute for Computational Sciences (RICS), AIST Japan Science and Technology Agency, CREST
  • Ishibashi Shoji
    Research Institute for Computational Sciences (RICS), AIST
  • Arita Ryotaro
    Department of Applied Physics, University of Tokyo Japan Science and Technology Agency, CREST
  • Aoki Hideo
    Department of Physics, University of Tokyo

Search this article

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 Tc=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 (K3picene) cases, where the bands are not rigid. The Fermi surface for K3picene is a curious composite of a warped two-dimensional surface and a three-dimensional one.

Journal

Citations (22)*help

See more

References(19)*help

See more

Keywords

Details 詳細情報について

Report a problem

Back to top