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.
Highlights
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 1⁄4 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
A recent discovery of superconductivity by Mitsuhashi et al.8) in a solid of aromatic molecule picene, with Tc 1⁄4 7 and 20 K when doped with potassium, is a long-awaited breakthrough
Organic FET’s.9,10) Picene has been known to crystallize in orthorhombic and monoclinic forms,11) and Kubozono’s group discovered superconductivity in potassium-doped monoclinic crystalline picene.8) The crystal comprises layers stacked in c direction, where each layer has picene molecules arranged in a herringbone structure
Summary
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 1⁄4 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. We have revealed how the band structure reflects the stacked arrangement of molecular orbitals for both undoped and doped (K3 picene) cases, where the bands are not rigid.
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