LDA theory of the coverage dependence of the local density of states: Li adsorbed on Ru(001)

W. Mannstadt, Arthur J Freeman

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To understand recent β-decay NMR experiments on Li atoms chemisorbed on a Ru(001) surface, the work-function changes and the local density of states (LDOS) at EF and at the Li nucleus are determined from first-principles local-density full potential linearized augmented plane wave calculations for three coverages (Θ = 1, 0.25, and 0.11) and two possible sites for Li (fee and hcp). From full structure optimizations by means of total energy and atomic force calculations, both a surface and in-plane relaxation are found, and Li chemisorption site preferences are determined as a function of coverage. The calculated LDOS is constant for low coverage whereas the work function changes substantially - both in very good agreement with the β-decay NMR experiments. In contrast, the LDOS at high coverage is predicted to increase by a factor of 2.

Original languageEnglish
Pages (from-to)13289-13294
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number20
Publication statusPublished - May 15 1998


ASJC Scopus subject areas

  • Condensed Matter Physics

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