Ab initio electronic and geometrical structures of tripotassium-intercalated phenanthrene

Details Ab initio electronic and geometrical structures of tripotassium-intercalated phenanthrene Ab initio electronic and geometrical structures of tripotassium-intercalated phenanthrene

2011-11-11

arxiv.org/abs/1111.2720v1

Phys. Rev. B., 84, 144501 (2011)

Physics

Condensed Matter

Materials Science

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

Scientific paper

10.1103/PhysRevB.84.144501

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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