Local partial DOS and experimental Al K spectra of transition metal aluminides charge transfer trend

Abstract

AbstractFor the B2‐type compounds VAl, CrAl, MnAl, FeAl, CoAl, and NiAl the local partial DOS (densities of states) and the corresponding integrated DOS are determined on the basis of a linear KKR‐method. The calculated local partial DOS are directly compared to experimental SXE (soft X‐ray emission)‐spectra. The integrated local partial DOS provide the valence charge distributions per unit cell. The latter are used to estimate the charge transfer in the intermetallic compounds. The calculated results are in good agreement with the experimental observed trend.