Characterization of X-ray photo- and inverse photoelectron spectra of orthorhombic III–VII compounds in terms of norm-conserving pseudopotential calculation: Application to TII

Energy distribution curves for occupied and virtual states in orthorhombic thallium iodide through angle-integrated photoelectron spectroscopy are compared with the result of the total density of states calculation performed without any fitting parameters. The main spectral features are analyzed via charge density maps and generalized for other compounds of the TII-type structure.