Structural and electronic properties of graphite via an all-electron total-energy local-density approach

H. J F Jansen, Arthur J Freeman

Research output: Contribution to journalArticle

109 Citations (Scopus)

Abstract

The electronic and structural properties of graphite have been determined in the local-density approximation with our precise total-energy full-potential linearized augmented-plane-wave method. We confirm the presence of a low-lying unoccupied 1+ interlayer state, which is of importance for intercalation compounds. A careful study of the convergence of the numerical results was needed in order to obtain reliable data for the total energy. Our values of the lattice parameters and their pressure dependence are in good agreement with experiment. The values of the elastic constants C11+C12 and C33 agree with their experimental counterparts. The experimental value of C13 differs from our result, and is also inconsistent with the experimental results for the lattice parameters under pressure; new experiments are suggested to resolve this inconsistency.

Original languageEnglish
Pages (from-to)8207-8214
Number of pages8
JournalPhysical Review B
Volume35
Issue number15
DOIs
Publication statusPublished - 1987

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Graphite
Electronic properties
Lattice constants
Structural properties
lattice parameters
graphite
Intercalation compounds
Local density approximation
Electrons
Elastic constants
electronics
intercalation
pressure dependence
interlayers
plane waves
electrons
elastic properties
Experiments
energy
approximation

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Structural and electronic properties of graphite via an all-electron total-energy local-density approach. / Jansen, H. J F; Freeman, Arthur J.

In: Physical Review B, Vol. 35, No. 15, 1987, p. 8207-8214.

Research output: Contribution to journalArticle

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