d-Orbital directed X-ray photoemission from some transition-metal fluoride single crystals and associated Xα calculations. KNiF3

Abstract

Angle-resolved photoemission energy distributions (PED) were obtained from the valence band of a potassium nickel(II) fluoride (KNiF₃) single crystal using Mg Kα radiation. The PED were similar to that obtained from the analogous compound KMnF₃ except that the metal 3dt_2g distribution was split into two peaks owing to the multiplet structure of the final state obtained using the one-electron model. The ground-state SCF Xα calculation for the NiF^4–₆ cluster revealed an order of peaks in the valence-band spectrum different from that predicted by a transition-state calculation. The PED could be explained by the transition-state calculation but not by the ground-state calculation.