Hostname: page-component-cd9895bd7-gvvz8 Total loading time: 0 Render date: 2024-12-27T00:34:40.703Z Has data issue: false hasContentIssue false
  • English
  • Français

Density Functional Theory of Interplane Cohesion in Graphite and Graphite Intercalation Compounds

Published online by Cambridge University Press:  15 February 2011

D.P. Divincenzo  and
E.J. Mele
D.P. Divincenzo
Affiliation:
Dept. of Physics, University of Pennsylvania, Philadelphia, PA 19104, USA.
E.J. Mele
Affiliation:
Dept. of Physics, University of Pennsylvania, Philadelphia, PA 19104, USA.
Get access

Abstract

We employ density functional theory to study structural energies in pure graphite, Li-graphite, and K-graphite. Qualitative agreement with experiment is obtained for the carbon plane binding energy, lattice constants, compressibilities, and in-plane alkali-alkali potentials.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 20: Symposium H – Intercalated Graphite , 1982 , 123
Copyright
Copyright © Materials Research Society 1983

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Hohenberg, P. and Kohn, W., Phys. Rev. 136, B864 (1964);Google Scholar
1a. Kohn, W. and Sham, L.J., Phys. Rev. 140, A1133 (1965).CrossRefGoogle Scholar
2. Yin, M.T. and Cohen, M.L., Phys. Rev. B26, 3259 (1982).CrossRefGoogle Scholar
3. Lieb, E.H., Revs. Mod. Phys. 53, 603 (1981).Google Scholar
4. von Weizsacher, G.F., Z. Phys. 96, 431 (1935).Google Scholar
5. Langreth, D.C. and Mehl, M.L., Phys. Rev. Lett. 47, 446 (1981).Google Scholar
6. Hedin, L. and Lundqvist, B.I., J. Phys. C4, 2664 (1971).Google Scholar
7. Chelikowsky, J.R., Phys. Rev. B21, 3074 (1980).Google Scholar
8. Muhlhausen, C. and Gordon, R.G., Phys. Rev. B24, 2147, 2161 (1981), and references therein.CrossRefGoogle Scholar
9. Divincenzo, D.P. and Mele, E.J., unpublished.Google Scholar
10. Hamann, D.R., Schluter, M. and Chiang, C., Phys. Rev. Lett. 43, 1494 (1979).Google Scholar
11. Rossat-Mignod, J., Fruchart, D., Moran, M.J., Milliken, J.W., and Fischer, J.E., Synthetic Metals 2, 143 (1980).Google Scholar
12. Solin, S.A., Adv. Chem. Phys. 49, 455 (1982).Google Scholar
13. Berker, A.N., Kambe, N., Dresselhaus, G. and Dresselhaus, M.S., Phys. Rev. Lett. 45, 1452 (1980).Google Scholar
14. Divincenzo, D.P. and Mele, E.J., Phys. Rev. B25, 7822 (1982).Google Scholar