Physics of the Be(0001) surface core-level spectrum
- Sandia National Laboratories, Albuquerque, New Mexico 87185-0344 (United States)
First-principles calculations for slabs as many as 13 layers thick show that the three surface core-level features observed on Be(0001) correspond to core-electron ionizations in its three outermost atomic layers. The calculations also imply that the experimental peak identified with core ionization in the bulk is a composite; theoretical core-ionization potentials for the fourth and deeper layers differ by as much as 90 meV. The sign and surprisingly large magnitudes of the Be(0001) surface core-level shifts (SCLS's) are attributed to unusually large surface-state contributions to the three outer layers' local densities of states. Both initial- and final-state effects are substantial in the SCLS's, and their contributions are additive.
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 7074091
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Vol. 50:23; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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