Calculation of angle-resolved photo emission spectra within the one-step model of photo emission-Recent developments

Various technical developments enlarged the potential of angle-resolved photo emission spectroscopy (ARPES) tremendously during the last one or two decades. In particular improved momentum and energy resolution as well as the use of photon energies from few eV up to several key makes ARPES a rather unique tool to investigate the electronic properties of solids and surfaces. Obviously, this rises the need for a corresponding theoretical formalism that allows to accompany experimental ARPES studies in an adequate way. As will be demonstrated by several examples this goal could be achieved by various recent developments on the basis of the one-step model of photo emission: the spin-orbit induced Rashba-splitting of Shockley-type surface states is discussed using a fully relativistic description. The impact of chemical disorder within surface layers can be handled by means of the coherent potential approximation (CPA) alloy theory. Calculating phonon properties together with the corresponding electron-phonon self-energy allows a direct comparison with features in the ARPES spectra caused by electron-phonon interaction. The same holds for the influence of electronic correlation effects. These are accounted for by means of the dynamical mean field theory (DMFT) that removes the most serious short comings of standard calculations based on the standard local density approximation (LDA). The combination of this approach with the CPA allows the investigation of correlated transition metal alloys. Finally, accounting for the photon momentum and going beyond the single scatter approximation for the final state allows to deal quantitatively with ARPES in the high-energy regime (HAXPES) that reduces the influence of the surface on the spectra and probing primarily the bulk electronic structure this way. Corresponding calculations of ARPES spectra, however, have to deal with thermal vibrations in an adequate way. For this, a new scheme is suggested that makes use of the CPA. (C) 2011 Elsevier B.V. All rights reserved.