Nonlocal density approximation to exchange in relativistic-augmented-plane-wave band-structure calculations and consistent interpretation of photoemission data on Rh(110)

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Abstract
Angle-resolved photoemission experiments with polarized light have been performed for Rh(110). The data may be interpreted reasonably well with the direct model of photoemission using a relativistic-augmented-plane-wave band calculation which takes into account exchange interaction via a nonlocal approach. The agreement between theory and experiment is essentially due to the fact that in this new approach the unoccupied bands are shifted to higher energies with respect to the Fermi energy when compared to self-consistent or non-self-consistent calculations based on the local density approach. The origin of these energetic shifts is obviously the inclusion of self-interaction corrections in the present calculation which so far in metallic bandstructure calculations have not been taken into account properly. These results provide a clear indication that a further substantial improvement of band-structure calculations requires a more careful incorporation of the exchange-correlation potential which goes beyond the usual local approximations.