STRUCTURE OF X-RAY PHOTOELECTRON 2P AND 1S SPECTRA AND X-RAY K-ALPHA EMISSION-LINE OF COPPER IN YBA2CU3O7-DELTA AND CUO, ON THE BASIS OF SCF-X-ALPHA-SW CALCULATIONS

The SCF-Xalpha-SW method has been used to calculate the ground state and Is and 2p hole states of the CuO46- cluster, modeling the immediate environment of a copper atom (one of two types) in YBa2Cu3O7-delta and the immediate environment of the copper atom in CuO. It has been shown that when a hole is formed, there is a substantial rearrangement of the valence shell of the cluster; in particular, the bond is converted from covalent to ionic. Calculations have also been performed for states with additional excitation of a valence electron from the 2b1g level to the semifilled 3b1g level. Corresponding to these states in the x-ray photo-electron 2p3/2 (2p1/2) spectrum and in the x-ray Kalpha spectrum are intense shakeup satellites. The energy positions of these satellites have been calculated. The satellite corresponding to this shake-up process (but without multiplet structure) in the x-ray photoelectron Is spectrum of copper(II) has been investigated theoretically. An analysis has been made of the interrelation between results obtained in the SCF-Xalpha-SW calculation and those obtained within the framework of the Larsson-Sawatzky model.