Physical genetics: Cross-breeding density functional theory and X-ray photoelectron spectroscopy to rationalize chemical shifts of binding energies in solid compounds
Like other spectroscopic methods XPS and AES show characteristic chemical shifts depending on the elemental matrix of a compound, however, a satisfactory rationalization of the variance of such values is often difficult. By an extension of a previous approach we present a theory in a unifying equation which combines several parameters - some of them resulting from DFT calculations - which influence the energy of the outgoing electrons and thereby seemingly the binding energy.