Zone-center phonon frequencies for graphite and graphite intercalation compounds: Charge-transfer and intercalate-coupling effects
- 15 August 1987
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 36 (6), 3499-3502
- https://doi.org/10.1103/physrevb.36.3499
Abstract
The frequencies of several zone-center vibrational modes in graphite have been calculated from first principles, with results in very good agreement with experiment. By studying the effect of charge transfer and lattice-constant change on -mode frequencies, we find that the systematic stage dependences of both Raman- and infrared-active modes in graphite intercalation compounds can be understood by introducing a coupling to the intercalate of unconventional form.
Keywords
This publication has 11 references indexed in Scilit:
- Charge-transfer effects in graphite intercalates:Ab initiocalculations and neutron-diffraction experimentPhysical Review Letters, 1987
- Application of a general self-consistency scheme in the linear combination of atomic orbitals formalism to the electronic and structural properties of Si and WPhysical Review B, 1986
- First-principles linear combination of atomic orbitals method for the cohesive and structural properties of solids: Application to diamondPhysical Review B, 1984
- Lithium-intercalated graphite: Self-consistent electronic structure for stages one, two, and threePhysical Review B, 1983
- Lattice-dynamical model for alkali-metal—graphite intercalation compoundsPhysical Review B, 1982
- High-pressure x-ray and Raman studies of rubidium and cesium graphite intercalation compoundsPhysical Review B, 1981
- Intercalation compounds of graphiteAdvances in Physics, 1981
- Lattice dynamics of graphite intercalation compoundsSynthetic Metals, 1980
- Norm-Conserving PseudopotentialsPhysical Review Letters, 1979
- Raman scattering from graphite intercalates with rubidiumMaterials Science and Engineering, 1977