Abstract
A first-principles parameter-free calculation that includes full three-dimensional band structure and dynamical exchange correlations is reported for the dynamical surface response and surface plasmon (SP) on a simple metal prototype surface Mg(0001). We demonstrate that band structure effects have a more profound impact on the SP characteristics than dynamical exchange correlations. A comparison with jellium and one-dimensional potential evaluations shows that the band structure is of paramount importance for the correct description of the SP linewidth and also leads to a better description of the SP energy dispersion. The inclusion of the exchange-correlation kernel results in a better agreement with experimental data. We show that lateral crystal local field effects have a negligible impact on the SP properties. Significant anisotropy is predicted for the SP linewidth.
Highlights
A first-principles parameter-free calculation that includes full three-dimensional band structure and dynamical exchange correlations is reported for the dynamical surface response and surface plasmon (SP) on a simple metal prototype surface Mg(0001)
Up until now the most advanced theoretical calculations, based on a semiinfinite jellium model and timedependent local density approximation (TDLDA), accounted for the negative SP dispersion at small momenta for simple metal surfaces [11] which has been a subject of great debates for a long time [2,12]
The calculations led to the qualitatively good description of the SP dispersion at large momenta. These calculations showed that the evaluated SP energies are systematically too high compared to experimental data [11,13,14]. Even for such simple metal as Mg, for which one can expect a minimal impact of band structure, the discrepancy of the calculated SP energy with measured results exceeds 3 times the experimental error bar [14]
Summary
A first-principles parameter-free calculation that includes full three-dimensional band structure and dynamical exchange correlations is reported for the dynamical surface response and surface plasmon (SP) on a simple metal prototype surface Mg(0001). The results obtained show that even for such a nearly free-electron metal as Mg an excellent agreement with the experimental SP energy and linewidth in a large range of 2D momenta is found if both the bulk and surface band structure on the same footing together with dynamical exchange correlations are taken into account. Comparing these three models one can discriminate the relative role of such factors as modulation of one-electron potential in the direction perpendicular to the surface and full inclusion of 3D band structure effects.
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