Spin flip of 3 d electrons due to core electron photoionization

Abstract

Electronic structures of 3 d transition-metal oxides have been calculated using spin-unrestricted discrete-variational (DV) Hartree-Fock-Slater ( Xα) method. Model clusters MO n were used in place of calculating infinite size solids. Here M was the transition-metal elements from Ti ( Z=22) to Cu ( Z=29), and n the coordination number of oxygen [ n=6 ( O h symmetry) and n=4 ( T d or D 4 h symmetries)]. The ground state and the 1 s −1 hole state were calculated. Our calculation indicates that the number of the unpaired 3 d electrons reduces for late transition-metal compounds in the adiabatic limit. The core level x-ray photoelectron spectra of late transition-metal compounds do not represent the ground state spin states.