,3absorption spectra of the lighter3dtransition metals
- 15 October 1985
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 32 (8) , 4905-4913
- https://doi.org/10.1103/physrevb.32.4905
Abstract
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.Keywords
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