First-Principles Electronic Structure of Solid Picene

TL;DR

This paper presents a first-principles study of the electronic structure of solid picene, revealing its conduction bands, band structure features, and Fermi surface characteristics relevant to understanding its superconductivity.

Contribution

It provides the first detailed electronic structure analysis of solid picene, including the effects of potassium doping and the nature of its Fermi surface.

Findings

Undoped picene has four conduction bands characterized by Wannier orbitals.

Doping with potassium alters the band structure, making it non-rigid.

K$_3$picene's Fermi surface combines warped 2D and 3D features.

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.