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The effects of local B-cation (Ti, Zr) distribution and octahedral tilting on the pre-edge structure in the Ti X-ray absorption K-spectra of the CaTi1-xZrxO3 perovskite solid solutions were investigated. Experimental spectra for the disordered CaTi1-xZrxO3 samples revealed systematic variations of the pre-edge peak intensities with the x-values. Multiple-scattering calculations using 75-atom clusters Ti(TiO6)6-n(ZrO6)nCa8O24 were conducted to interpret these differences. The origin of the lowest unoccupied states in the conduction band of the CaTi1-xZrxO3 was determined from the analyses of X-ray absorption near-edge structure of the O K-edge. The calculations reproduced the experimental spectra and demonstrated that the differences in the intensities of certain pre-edge feature are dominated by the probability of finding a Zr atom in the first B-cation coordination sphere around the absorbing Ti. The pre-edge structure appeared to be sensitive to small changes in the value of this probability, so that the pre-edge intensities could be used effectively to compare the extent of local B-site order in perovskite solid solution samples having similar chemical composition but processed differently.
Anatase TiO2 (a-TiO2) exhibits a strong X-ray absorption linear dichroism with the X-ray incidence angle in the pre-edge, the XANES and the EXAFS at the titanium K-edge. In the pre-edge region the behaviour of the A1-A3 and B peaks, originating from
The structural, electronic and optical properties of cubic double perovskite BaCoWO6 have been studied. Neutron powder diffraction data is collected on this sample from 6K to 300K. The crystal structure is face centered cubic, space group being Fm3m
We recently demonstrated that the superconductor-to-insulator transition induced by ionic liquid gating of the high temperature superconductor YBa2Cu3O7 (YBCO) is accompanied by a deoxygenation of the sample [Perez-Munoz et al., PNAS 114, 215 (2017)]
With the examples of the C $K$-edge in graphite and the B $K$-edge in hexagonal BN, we demonstrate the impact of vibrational coupling and lattice distortions on the X-ray absorption near-edge structure (XANES) in 2D layered materials. Theoretical XAN
We report the near-edge x-ray absorption fine structure (NEXAFS) spectrum of a single layer of graphite (graphene) obtained by micromechanical cleavage of Highly Ordered Pyrolytic Graphite (HOPG) on a SiO2 substrate. We utilized a PhotoEmission Elect