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- W2051101532 abstract "The calculated band structures of the hydrogen-potassium-graphite ternary intercalation compounds C8KHξ are presented. These are determined in a local-density-functional formalism using the self-consistent numerical-basis-set linear-combination-of-atomic-orbitals method. We estimate the amount of the charge transfer among the individual atoms and show that the hydrogen atom acts as an acceptor, while the potassium atom acts as a donor. The charge transfer to the hydrogen atoms is imperfect and therefore the hydrogen 1s state forms a partially occupied metallic band. This hydrogen-1s-like band coexists the graphite-π∗-like bands at the Fermi level. These results are consistent with recent experimental results of electrical conductivity, thermoelectric power, ESR and NMR." @default.
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- W2051101532 date "1989-12-01" @default.
- W2051101532 modified "2023-09-25" @default.
- W2051101532 title "Band structures of ternary intercalation compounds C8KHξ" @default.
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- W2051101532 doi "https://doi.org/10.1016/0379-6779(89)90420-7" @default.
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