Electronic structure of the hydrogen-potassium-graphite ternary intercalation compound C8KHx

Mizuno, Seiji; Nakao, Kenji

Physical Review B, 1989, 40(8), 5771-5773

Permalink : https://hdl.handle.net/2115/50999

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Phys. Rev. B 40, 5771	pdf	139 KB	1,144

アクセス権	open access
URI	https://hdl.handle.net/2115/50999
タイトル	Electronic structure of the hydrogen-potassium-graphite ternary intercalation compound C8KHx
著者	著者名 Mizuno, Seiji
著者	著者名 Nakao, Kenji
言語	英語
キーワード	Hydrogen-potassium-graphite ternary intercalation compound
キーワード	Humerical-basis-set linear combination
発行日	1989-09
出版者	American Physical Society
収録物名	Physical Review B
巻(号)	40(8)
ページ	5771-5773
抄録	We present the results of the first band-structure calculation for the hydrogen-potassium-graphite ternary intercalation compound C8KHx. The Zunger-Freeman self-consistent numerical-basis-set linear combination of atomic orbitals method has been used within the Hohenberg-Kohn-Sham local-density-functional formalism. We find that hydrogen acts as an acceptor to graphite, while potassium 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 with the graphite-π*-like bands at the Fermi level.
資源タイプ	学術雑誌論文
出版タイプ	Version of Record
権利情報	© 1989 The American Physical Society
PISSN	0163-1829
NCID	AA00362255
関連情報	URI http://prb.aps.org/abstract/PRB/v40/i8/p5771_1
関連情報 (isIdenticalTo)	出版社版DOI https://doi.org/10.1103/PhysRevB.40.5771