Abstract
The first detailed all-electron local-density study of the surface electronic structure of an f-electron compound, CeN(001), is presented using the full-potential linearized-augmented-plane-wave method. Small but significant differences between the surface and bulk predictions are analyzed using recent photoemission data. In particular, attention is addressed to a surface chemical shift of 1 eV for the 4f states in CeN that has been deduced from photoemission experiments. The results of the present study of the CeN(001) surface do not support this picture. Rather, it is suggested that the 4f photoemission peak at 1.2 eV below the Fermi level might be caused by (surface) vacancies in CeN, or by more complicated final-state effects.
- Received 22 July 1985
DOI:https://doi.org/10.1103/PhysRevB.32.7830
©1985 American Physical Society