Ab initio electronic and geometrical structures of tripotassium-intercalated phenanthrene

Abstract

The geometrical and electronic structure of tripotassium doped phenanthrene, \ce{K3C14H10}, have been studied by first-principles density functional theory. The main effect of potassium doping is to inject charge in the narrow phenanthrene conduction band, rendering the system metallic. The Fermi surface for the experimental X-rays unit cell is composed of two sheets with marked one and two dimensional character respectively.

4 pages, 5 figures. arXiv admin note: substantial text overlap with arXiv:1106.0377

References in corpus (3)

• Electronic structure of pristine and K-doped solid picene: Non-rigid-band change and its implication for electron-intramolecular-vibration interaction
• Evidence for the formation of a Mott state in potassium-intercalated pentacene
• Dynamic response and electronic structure of potassium doped picene investigated by electron energy-loss spectroscopy

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• Stable structural phase of potassium-doped p-terphenyl and its semiconducting state
• Van der Waals density functional study of the structural and electronic properties of La-doped phenanthrene
• Ba${}_2$phenanthrene is the main component in the Ba-doped phenanthrene sample
• Theory of metal-intercalated phenacenes: Why molecular valence 3 is special
• Tuning the electronic and magnetic properties of metal-doped phenanthrene by codoping method
• Robust $s\pm$ Superconductivity in a Two-Band Hubbard-Fr{ö}hlich Model of Alkali Doped Organics