On the {gamma}-like surface of {alpha}-Ce: Theory (abstract)
- Department of Physics, Uppsala University, Box 530, S-751 21 Uppsala (Sweden)
- Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87544 (United States)
We have shown theoretically, by means of a full-potential LMTO method in a slab geometry, that the topmost surface layer of {alpha}-Ce is {gamma}-like. The calculations are fully relativistic and include all electrons. Also an orbital correction to the {ital f}-electron states is included to allow for {ital f} localization. For the topmost layer the spin moment is found to be 0.70 {mu}{sub {ital B}} for the {ital f} electrons and 0.08 {mu}{sub {ital B}} for the {ital d}-electron states while the orbital moment from the {ital f} electrons is found to be {minus}1.07 {mu}{sub B}. These moments correspond well to the moments calculated for bulk {gamma}-Ce which are 0.63, 0.07, and {minus}0.87 {mu}{sub {ital B}}, respectively. The subsurface and lower lying layers are calculated to have spin and orbital moments close to zero. We therefore conclude that the topmost layer on the {alpha}-Ce surface is {gamma}-like while the subsurface and lower lying layers are similar to bulk {alpha}-Ce. Our findings explain recent photoemission experiments on this material and provide a theoretical foundation for the interpretation of these experiments. The fact that our theory assumes that {alpha}-Ce has delocalized {ital f} electrons, and the agreement with the interpretation of photoemission experiments, gives support that the Mott transition model for the {alpha}{r_arrow}{gamma} phase transition is correct. {copyright} {ital 1996 American Institute of Physics.}
- OSTI ID:
- 280072
- Report Number(s):
- CONF-951101--
- Journal Information:
- Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 8 Vol. 79; ISSN JAPIAU; ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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