FULL-POTENTIAL PHOTOEMISSION THEORY

The one-step model of photoemission is generalized to the case of space-filling potential cells of arbitrary shape. The resulting method differs from the usual muffin-tin formalism in an improved treatment of the single-center scattering, already successfully employed in full-potential Korringa-Kohn-Rostoker band-structure calculations. Finally it results in generalized matrix elements for the four contributions to the photocurrent that take the full nonspherical crystal potential into account. This generalized photoemission theory will be useful for the calculation of (inverse) photoemission spectra of ordered systems, such as pure elemental solids, compounds, and alloys, in a unified manner.