First-Principles Electronic Structure of Solid Picene

Details First-Principles Electronic Structure of Solid Picene First-Principles Electronic Structure of Solid Picene

2009-10-16

arxiv.org/abs/0910.3022v2

J. Phys. Soc. Jpn 78, 113704 (2009)

Physics

Condensed Matter

Superconductivity

5 pages, 4 figures

Scientific paper

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.

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