Prediction of Electronic Interlayer States in Graphite and Reinterpretation of Alkali Bands in Graphite Intercalation Compounds

M. Posternak; A. Baldereschi; A. J. Freeman; E. Wimmer; M. Weinert

doi:10.1103/PhysRevLett.50.761

Prediction of Electronic Interlayer States in Graphite and Reinterpretation of Alkali Bands in Graphite Intercalation Compounds

M. Posternak, A. Baldereschi, A. J. Freeman, E. Wimmer, and M. Weinert

Phys. Rev. Lett. 50, 761 – Published 7 March 1983

Abstract

The existence of a new kind of electron state in graphite and in alkali graphite intercalation compounds is predicted with use of self-consistent local-density all-electron theory. These interlayer states, which exhibit free-electron character parallel to the layers, form a band close to the Fermi energy and provide for alkali graphite intercalation compounds a new understanding of the origin of bands previously interpreted incorrectly as arising from alkali $s$ electrons.

Received 20 July 1982

DOI:https://doi.org/10.1103/PhysRevLett.50.761

Authors & Affiliations

M. Posternak and A. Baldereschi^*

Institut de Physique Appliquée, Ecole Polytechnique Fédérale, CH-1015 Lausanne, Switzerland

A. J. Freeman, E. Wimmer^†, and M. Weinert

Department of Physics, Northwestern University, Evanston, Illinois 60201

^*Also at Istituto di Fisica Teorica, Università di Trieste, I-34014 Trieste, Italy.
^†Permanent address: Institut für Physikalische Chemie, University of Vienna, Währingerstrasse 42, A-1090 Vienna, Austria.