Abstract
To understand recent (Formula presented)-decay NMR experiments on Li atoms chemisorbed on a Ru(001) surface, the work-function changes and the local density of states (LDOS) at (Formula presented) and at the Li nucleus are determined from first-principles local-density full potential linearized augmented plane wave calculations for three coverages (Formula presented) =1, 0.25, and 0.11) and two possible sites for Li (fcc 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 (Formula presented)-decay NMR experiments. In contrast, the LDOS at high coverage is predicted to increase by a factor of 2.
Original language | English (US) |
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Pages (from-to) | 13289-13294 |
Number of pages | 6 |
Journal | Physical Review B - Condensed Matter and Materials Physics |
Volume | 57 |
Issue number | 20 |
DOIs | |
State | Published - 1998 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics