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L 2 , 3 absorption spectra of the lighter 3d transition metals

1985; American Physical Society; Volume: 32; Issue: 8 Linguagem: Inglês

10.1103/physrevb.32.4905

1095-3795

Jan Zaanen, G. A. Sawatzky, J. Fink, W. Speier, J. C. Fuggle,

Advanced Chemical Physics Studies

A theory is presented for the x-ray absorption spectra of materials characterized by bandwidths which are somewhat larger than the (quasiatomic) electron correlation energies. Assuming that an empty-band approximation is appropriate for nearly empty bands we show that the problem is much akin to the well-known Coulomb localization problem in Auger spectroscopy, with an enhanced sensitivity for exchange and multipole effects because of the dipole selection rules. Using first-principles band structure and atomic data as input for the theory, we calculate the spectra of Ca, Ti, and V and obtain good agreement with high-resolution experimental spectra.