First-principles calculation of the geometric and electronic structure of the Be(0001) surface

Journal Article · Wed Jul 15 04:00:00 EDT 1992 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.46.2532· OSTI ID:7111497

Feibelman, P J ^[1]

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1. Surface and Interface Sciences Department, Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)

Linearized-augmented-plane-wave calculations for a nine-layer Be(0001) slab agree with the unusual experimental finding of a substantial outer-layer expansion relative to the truncated bulk lattice. They imply that the separation between the outer two layers should be 3.9% larger than in the bulk, while the second- to third-layer separation should be 2.2% larger. The surface expansion is accompanied by demotion of {ital p}{sub {sigma}} to {ital s} electrons on outer-layer Be's. The surface Be's loss of three neighbors makes the energy cost of {ital s}- to {ital p}{sub {sigma}}-electron promotion, which is necessary for the formation of strong bonds to the next layer down, less profitable than in the bulk.

• DOE Contract Number: AC04-76DP00789
• OSTI ID: 7111497
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 46:4; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
360104 -- Metals & Alloys-- Physical Properties
ALKALINE EARTH METALS
BERYLLIUM
CHEMICAL BONDS
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
ELEMENTS
METALS
STRAINS
SURFACE PROPERTIES