Surface electronic structure of Ce in the. alpha. and. gamma. phase
- Center for Materials Science and Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (USA)
- Brookhaven National Laboratory, Upton, New York 11973 (USA)
- Department of Physics, West Virginia University, Morgantown, West Virginia 26506 (USA)
The surface electronic structure of Ce in the {alpha} and {gamma} phase has been calculated using a film linearized-muffin-tin-orbitals method. The bonding in Ce is found to be mainly metallic in character. The width of the 4{ital f} band in {alpha}-Ce is found to be about 0.7 eV both in the bulk and at the surface; in {gamma}-Ce it is slightly narrower, about 0.6 eV. The calculated work function of {alpha}-Ce is in good agreement with experimental data. Cross sections for the bremsstrahlung isocromat (BIS) processes have been calculated in a fully relativistic framework, and good agreement with experiment is obtained for the itinerant peak in the BIS data near {ital E}{sub {ital F}}. We find our results consistent with an itinerant {ital f}-electron picture for {alpha}-Ce, and thereby consistent with a picture for the {gamma}{r arrow}{alpha} transition that is from localized (and magnetic) to itinerant (bonding and nonmagnetic) {ital f}-electron behavior, i.e., a Mott transition, as opposed to a Kondo volume collapse picture involving a transition between localized states of the {ital f} electrons. We also predict that the surface of {alpha}-cerium is {gamma}-like.
- OSTI ID:
- 5887131
- Journal Information:
- Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 43:4; ISSN 0163-1829; ISSN PRBMD
- Country of Publication:
- United States
- Language:
- English
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