The Electronic States of the Stage-2 Hydrogen-Potassium-Graphite Ternary Intercalation Compounds C_8KH_x (x=0.5,1.0)

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概要

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• The electronic states of the stage-2 hydrogen-potassium-graphite ternary intercala-Lion compounds C.KH. (,X'=O.5, 1.0) are investigated. The band structures of thesecompounds are determined in a local density functional formalism using the self-con-sistent numerical-basis-set LCAO (linear combination of atomic orbitals) method.We estimate the amount of the charge transfer among the individual atoms and showthat the hydrogen atom acts as an acceptor to graphite, while the potassium atom actsas a donor. The charge transfer to the hydrogen atoms is imperfect and therefore thehydrogen l.s' state forms a partially occupied metallic band. This hydrogen-l.s'-likeband coexists with the graphite-m'-like bands at the Fermi level. These results indicatethat C.KH. has a feature of the metallic hydrogen. Our results are consistent with re-cent experimental results of electrical conductivity, thermoelectric power, ESR andNMR.[graphite intercalation compounds, ternary intercalation compound, electronic ]l state, charge transfer, metallic hydrogenI

• 社団法人日本物理学会の論文
• 1989-10-15

著者

• NAKAO Kenji

  Institute of Materials Science, University of Tsukuba

• Mizuno Seiji

  Institute Of Materials Science University Of Tsukuba

• Nakao Kenji

  Institute Of Materials Science University Of Tsukiba

• Nakao Kenji

  Institute Of Materials Science Uneversity If Tsukuba

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