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.
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DiVincenzo, D.P., Mele, E.J. Density Functional Theory of Interplane Cohesion in Graphite and Graphite Intercalation Compounds. MRS Online Proceedings Library 20, 123 (1982). https://doi.org/10.1557/PROC-20-123
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DOI: https://doi.org/10.1557/PROC-20-123