Physics of the Be(0001) surface core-level spectrum

Journal Article · Thu Dec 15 04:00:00 EST 1994 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.50.17480· OSTI ID:7074091

Feibelman, P J; Stumpf, R ^[1]

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1. 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), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 50:23; ISSN 0163-1829; ISSN PRBMDO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
ALKALINE EARTH METALS
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ELEMENTS
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FREE ENERGY
IONIZATION
METALS
PHYSICAL PROPERTIES
SURFACE ENERGY
SURFACE PROPERTIES
THERMODYNAMIC PROPERTIES