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Surface states (SS) and surface resonances (SR) on the W (001) surface have been determined from the first self-consistent energy-band study of this metal surface. The calculations were performed for a seven-layer film using our thin-film linearized augmented-plane-wave method which includes all relativistic corrections except the spin-orbit interaction. Self-consistency was found to be essential for obtaining an accurate value of the work function-4. 50. 2 eV, in excellent agreement with experiment. No evidence was found for surface core-level shifts as observed in photoemission from the (110) surface, indicating the possible importance of final-state effects. A complete description of all three experimentally observed resonance bands is given for the first time: SS and SR states are found to exist in different portions of the two-dimensional Brillouin zone; their location and symmetry are in very good agreement with structure observed in photoemission at 0. 3, 0. 8, and 4. 2 eV below the Fermi energy, E₅. Particularly interesting is the close agreement of the never before obtained {k}_=0 true SS (at - 0. 3 eV) with experiment.
Posternak et al. (Sun,) studied this question.