Theoretical study of the electronic structure of binary and ternary first-stage alkali intercalation compounds of graphite
Despite the tremendous number of theoretical and experimental studies of the electronic properties of the first-stage heavy alkali intercalation compounds of graphite - KC8, RbC8, and CsC8 - there is still a great deal of uncertainty in the electronic structures of these materials. The electronic structures of these materials - required for the interpretation of experimental results - were calculated previously by several techniques. Because of the inability of these calculations to satisfactorily resolve the interpretation of experiments, and questions concerning the approximations used in the previous calculations, an attempt is made to estimate the electronic structure in these materials using a state-of-the-art, self consistent pseudopotential technique with a mixed basis of plane waves and localized atomic orbitals. The goal is to provide a detailed first principles model of the electronic interactions in these materials that can form the basis for a variety of additional, model calculations that address the experimental issues. In addition, and attempt is made to elucidate more fully the microscopic basis for differences between the heavy-alkali compounds as well as the difference between the heavy-alkali compounds as a class and the compounds formed from the light alkali, lithium.
- Research Organization:
- Pennsylvania Univ., Philadelphia (USA)
- OSTI ID:
- 6127847
- Resource Relation:
- Other Information: Thesis (Ph. D.)
- Country of Publication:
- United States
- Language:
- English
Similar Records
Binary and ternary alkali graphite intercalation compounds: in-situ x-ray study of elastic and electrostatic effects on staging
Binary and ternary alkali graphite intercalation compounds: in-situ x-study of elastic and electrostatic effects on staging