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We introduce a new method for simulating photoemission spectra from bulkcrystals in the ultra-violet energy range, within a three-step model. Ourmethod explicitly accounts for transmission and matrix-element effects, ascalculated from state-of-the-art plane-wave pseudopotential techniques withindensity-functional theory. Transmission effects, in particular, are included byextending to the present problem a technique previously employed with successto deal with ballistic conductance in metal nanowires. The spectra calculatedfor normal emission in Cu(001) and Cu(111) are in fair agreement with previoustheoretical results and with experiments, including a newly determinedspectrum. The residual discrepancies between our results and the latter aremainly due to the well-known deficiencies of density-functional theory inaccounting for correlation effects in quasi-particle spectra. A significantimprovement is obtained by the LDA+U method. Further improvements are obtainedby including surface-optics corrections, as described by Snell's law andFresnel's equations.

physical review. b, condensed matter and materials physics

Ab initio simulation of photoemission spectroscopy in solids: Plane-wave  pseudopotential approach, with applications to normal-emission spectra of  Cu(001) and Cu(111)