On the Electronic Structure of Transition Metal Carbonitrides, Carboxides, and Oxinitrides. I. Theoretical Approach

In Part I of the paper the theoretical approach as used for a study of the electronic structure of TiCxN1−x, TiCxO1−x, and TiNxO1−x (Part II) and for the calculation of the “4f”‐binding energies in HfCxN1−x (Part III) is summarized. In particular Part I consists of a collection of formulas comprising the main aspects of the relativistic KKR‐coherent potential approximation (KKR‐CPA) especially with respect to its real space single site scattering (averaged t‐matrix, ATA) or multiplescattering (Cluster CPA) approximations as well as with respect to the angular momentum dependent local density of states and intensities for X‐ray emission.