SPIN-FLIP OF 3D ELECTRONS DUE TO CORE ELECTRON PHOTOIONIZATION

Electronic structures of 3d transition-metal oxides have been calculat ed using spin-unrestricted discrete-variational (DV) Hartree-Fock-Slat er (X alpha) method. Model clusters MO(n) were used in place of calcul ating infinite size solids. Here M was the transition-metal elements f rom 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-4h symmetries)]. The ground state and the 1s(-1) hole state were calculated. Our calculation indicates t hat the number of the unpaired 3d electrons reduces for late transitio n-metal compounds in the adiabatic limit. The core level x-ray photoel ectron spectra of late transition-metal compounds do not represent the ground state spin states.