||A theoretical approach to La L(1)-edge XANES spectra of La complex oxides and their local configuration.
Asakura, Hiroyuki ,
Shishido, Tetsuya ,
Teramura, KentaroTanaka, Tsunehiro
The Journal of chemical physics
2015-04-28 , AIP Publishing
The characteristic peaks (pre-edge peaks) in the La L(1)-edge X-ray absorption near edge structure (XANES) of various La complex oxides were analyzed by both experimental and theoretical approaches. The pre-edge peak areas are correlated with the bond angle analysis (BAA) parameter, which we proposed as an indicator of the centrosymmetry or disorder of the local configuration of the La site. The origin of the pre-edge peak and the parameterization criteria of the BAA parameter were evaluated using theoretical calculations based on molecular orbital theory and multiple scattering theory. The theoretical calculations showed that the origin of the pre-edge peak at the La L1-edge is electric dipole transition from 2s to unoccupied states generated by p-d hybridization. Medium-scale theoretical simulations of the La L1-edge XANES spectra of thousands of virtual La aqueous complex models verified that the parameterization criteria of the BAA parameter are applicable to local configuration analysis of La.