Self-consistent electronic structure of the (001) surface of lithium and the initial forces of ionic relaxation

We present calculations of the initial relaxing forces on the ionic planes of the (001) surface of lithium. The calculation makes use of our self-consistent conduction electron charge density for a 13-layer film, and yields a significant inward relaxing force on the outermost plane. A comparison cal...

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Bibliographic Details
Published in:Physics letters. A 1974-01, Vol.48 (5), p.337-338
Main Authors: Alldredge, G.P., Kleinman, L.
Format: Article
Language:English
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Summary:We present calculations of the initial relaxing forces on the ionic planes of the (001) surface of lithium. The calculation makes use of our self-consistent conduction electron charge density for a 13-layer film, and yields a significant inward relaxing force on the outermost plane. A comparison calculation with a Morse potential shows that the Morse potential is completely inadequate in this system.
ISSN:0375-9601
1873-2429
DOI:10.1016/0375-9601(74)90455-1