Showing papers by "Eugene J. Mele published in 1984"
TL;DR: In this paper, the effective mass-approximation differential equations appropriate for impurities in a graphite host are constructed and are used to solve self-consistently for the screening response surrounding a single intercalant atom.
Abstract: The effective-mass-approximation differential equations appropriate for impurities in a graphite host are constructed and are used to solve self-consistently for the screening response surrounding a single intercalant atom. The screening cloud is found to have a very slow algebraic decay with a characteristic length of 3.8 \AA{} in the case studied. This rather long length is due to both the semimetallic and the two-dimensional character of graphite. A Thomas-Fermi description of screening is found to be adequate, but a linear-response theory is not. From these results we conclude that the transferred charge in alkali-metal---graphite intercalation compounds is distributed nearly homogeneously on a carbon plane. We discuss recent theoretical and experimental work in light of these results.
610 citations
52 citations
TL;DR: In this paper, a Thomas-Fermi density-functional theory was developed for structural energies in stage-one alkali-graphite intercalation compounds, and the results for lattice constants and elastic moduli were obtained.
Abstract: A Thomas-Fermi density-functional theory is developed for structural energies in stage-one alkali-graphite intercalation compounds. Correct trends for lattice constants and elastic moduli are obtained. We compute corrugation energies $\ensuremath{\Delta}E$ and alkali-alkali spring constants $k$, which determine in-plane intercalant diffusion and domain-wall structure. $k$ is determined by electrostatic effects, and is mainly independent of intercalant. $\ensuremath{\Delta}E$ depends strongly on intercalant size; thus Li differs substantially from K, Rb, and Cs.
20 citations
TL;DR: Using an equation of motion theory, optical absorption lineshapes are calculated for cis and trans -CH) x and are used to probe intramolecular and vibrational relaxation in these systems as mentioned in this paper.
19 citations
TL;DR: In this article, it was shown that the dynamic charge for an arbitrary vibrational excitation of a photogenerated defect in (CH) x vanishes in the SSH Hamiltonian for a band filling which is symmetric with respect to the interchange of electrons and holes.
8 citations