X-ray absorption near edge structures in cobalt oxides

Theoretical studies have been made of K-edge x-ray absorption near edge structure (XANES) of Co in CoO, Co(OH)₂, CoAl₂O₃, Co₃O₄, and CoAl₂O₄. Correlations of experimental near edge features with site symmetry, local geometry, local electronic structure, i.e., atomic configuration, charge transfer, and backscattering from neighboring atomic potentials are interpreted. The self-consistent Discrete Variational X_α Method (DV-X_α) within an embedded cluster technique has been used to generate the crystal potential. A multiple scattering (MS) approach is then used to solve for the final state wave function. The ground state DV wave functions are analyzed in terms of the projected density of states, whereas the final state MS continuum wave functions are analyzed through the concept of photoelectron trapping time.