Benthem, K. vanK. vanBenthemElsässer, C.C.ElsässerRühle, M.M.Rühle2022-03-092022-03-092003https://publica.fraunhofer.de/handle/publica/34245510.1016/S0304-3991(03)00112-8Near-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.endensity functional theoryband-structure calculationstrontium itanateelectron energy-loss spectroscopyenergy-loss near-edge structurecore-hole effect531620conference paper