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arXiv · 1111.2720

Ab initio electronic and geometrical structures of tripotassium-intercalated phenanthrene

P. L. de Andres·A. Guijarro·J. A. Verges
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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.

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P. L. de Andres, A. Guijarro, J. A. Verges. 2011-11-11. Ab initio electronic and geometrical structures of tripotassium-intercalated phenanthrene. https://doi.org/10.1103/physrevb.84.144501

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