FULL-POTENTIAL PHOTOEMISSION THEORY

The one-step model of photoemission is generalized to the case of spac e-filling potential cells of arbitrary shape. The resulting method dif fers from the usual muffin-tin formalism in an improved treatment of t he single-center scattering, already successfully employed in full-pot ential Korringa-Kohn-Rostoker band-structure calculations. Finally it results in generalized matrix elements for the four contributions to t he 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, su ch as pure elemental solids, compounds, and alloys, in a unified manne r.