Abstract
Using first-principles total-energy calculations the geometry of the Na(110) surface has been determined. We found a small contraction of the first interlayer spacing by 1.6% ± 0.5%. The electronic band structure of Na(110) shows no significant difference to the projected bulk band structure, especially there are no occupied electronic surface states. Use of the Hellmann-Feynman theorem allowed the calculation of forces and thus the determination of force constants. We found an increase of up to 60% for the surface force constants perpendicular to the surface in comparison to the corresponding bulk values. This has considerable influence on the surface phonon frequencies.
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