First-principles study of the electronic properties of graphite

J. C. Charlier, X. Gonze, J. P. Michenaud

Research output: Contribution to journalArticlepeer-review

301 Citations (Scopus)

Abstract

The electronic properties of hexagonal graphite have been studied in the framework of the density-functional technique, using nonlocal ionic pseudopotentials and a large number of plane waves. The valence charge density and the density of states are presented, as well as the band structure and the charge-density contributions of some typical wave functions. The electronic energies, at the Fermi level, are parametrized by the Slonczewski-Weiss-McClure model, and compared with the parametrization of experimental data. The numerical accuracy of the calculation has been controlled, in order to provide a reliable comparison between theory and experiment. In particular, the agreement obtained in the framework of the density-functional theory for electronic energies at the Fermi level is surprisingly good.

Original languageEnglish
Pages (from-to)4579-4589
Number of pages11
JournalPhysical Review B
Volume43
Issue number6
DOIs
Publication statusPublished - 1991
Externally publishedYes

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