TY - JOUR
T1 - X-ray absorption near edge structures in cobalt oxides
AU - Jiang, T.
AU - Ellis, D. E.
N1 - Funding Information:
We thank R. W. Broach for suggesting this problem, for discussions, and for generously sharing his experimental data. This work was supported in part by the United States Department of Energy, Grant No. DE-FG02-84ER45097.
PY - 1996/9
Y1 - 1996/9
N2 - 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 Xα Method (DV-Xα) 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.
AB - 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 Xα Method (DV-Xα) 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.
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U2 - 10.1557/JMR.1996.0285
DO - 10.1557/JMR.1996.0285
M3 - Article
AN - SCOPUS:0030241645
VL - 11
SP - 2242
EP - 2256
JO - Journal of Materials Research
JF - Journal of Materials Research
SN - 0884-2914
IS - 9
ER -