Development of an analytical simulation framework for angle-resolved photoemission spectra

Abstract

Angle-resolved photoemission spectroscopy (ARPES) is probably the most important experimental technique for the investigation of the electronic structure of solids. With respect to the interpretation of measured complex photoemission spectra, extensive theoretical efforts are often involved, as one needs a calculation of the band structure, a mapping of the band structure to the observed complex photoemission spectrum, and the inclusion of many-body effects. Typical methods that include the mentioned necessary steps for the interpretation are usually theoretically costly (such as time-dependent density functional theory). In contrast to purely numerical methods, analytical physical theories grant an easier approach in the implementation and, in general, allow for a more direct insight into the involved physical processes. Here, we show that combining a Keldysh Green's function formulation of the photoelectric current, together with a tight-binding parametrization of band structures, gives a powerful tool set for the simulation of ARPES spectra. Our approach is fast, capable of including many-body effects, and easy to be implemented and, therefore, from the viewpoint of an experimentalist, a valuable tool for the interpretation of photoemission spectra.