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Electronic structure of the hydrogen-potassium-graphite ternary intercalation compound C8KHx
| Title: | Electronic structure of the hydrogen-potassium-graphite ternary intercalation compound C8KHx |
| Authors: | Mizuno, Seiji Browse this author | | Nakao, Kenji Browse this author |
| Keywords: | Hydrogen-potassium-graphite ternary intercalation compound | | Humerical-basis-set linear combination |
| Issue Date: | Sep-1989 |
| Publisher: | American Physical Society |
| Journal Title: | Physical Review B |
| Volume: | 40 |
| Issue: | 8 |
| Start Page: | 5771 |
| End Page: | 5773 |
| Publisher DOI: | 10.1103/PhysRevB.40.5771 |
| Abstract: | 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. |
| Rights: | © 1989 The American Physical Society |
| Relation: | http://prb.aps.org/abstract/PRB/v40/i8/p5771_1 |
| Type: | article |
| URI: | http://hdl.handle.net/2115/50999 |
| Appears in Collections: | 工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 水野 誠司
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