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Core-hole effects on the ELNES of absorption edges in SrTiO3

: Benthem, K. van; Elsässer, C.; Rühle, M.


Leapman, R.D.:
SALSA '02, International Workshop on Strategies and Advances in Atomic-Level Spectroscopy and Analysis. Proceedings. Techniques and instrumentation : Guadeloupe, French West Indies, 5 - 9 May 2002
Amsterdam: North-Holland, 2003 (Ultramicroscopy 96.2003,3/4)
International Workshop on Strategies and Advances in Atomic-Level Spectroscopy and Analysis (SALSA) <2002, Guadeloupe>
Conference Paper, Journal Article
Fraunhofer IWM ()
density functional theory; band-structure calculation; strontium itanate; electron energy-loss spectroscopy; energy-loss near-edge structure; core-hole effect

Near-edge structures of absorption edges in electron energy-loss spectra (ELNES) of SrTiO3 were calculated and compared to experimental inelastic electron scattering data. The goal of this study was to investigate final-state effects on the electronic structure. Two theoretical approached were applied: density-function al theory with a band-structure supercell method and a real-space multiple-scattering cluster approach. Within both techniques, the Z + 1 approximation was used to model the core hole generated by the inelastic scattering process. For the band-structure calculations, supercells of (SrTiO3)n (n = 1,4,8,16) composition with three-dimensional periodic boundary conditions were applied. The influence of supercell size and sharpe on calculated site- and symmetry-projected local densities of unoccupied states is assessed quantitatively. Relevant convergence criteria are the length scale set by the spatial extension of the valence-electron screening cloud around the core hole, and the interaction energy of neighbouring core hole centres. For a sufficiently large supercell size, the Z + 1 approximation yields a reasonable description of the local densities of unoccupied states probed by the energy losses of inelastically scattered electrons of the TiL3-, O K- and SrL3-absorption edges. The quantitative equivalence of ELNES information extracted from the multiple-scattering cluster calculations and the band-structure supercell calculations is demonstrated. Discrepancies between theoretical and experimental results are discussed.