Berlin 2015 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 67: Electronic Structure Theory: General, Method Development

O 67.7: Poster

Mittwoch, 18. März 2015, 18:15–21:00, Poster A

Calculation of electron energy loss spectra for resistive switching oxides from first principles — •Roman Kováčik^1,2 and Marjana Ležaić² — ¹I. Physikalisches Institut, RWTH Aachen and JARA, 52056 Aachen, Germany — ²Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

Calculation of the energy-loss near-edge structure (ELNES) of electron energy loss spectra (EELS) is implemented within the density functional theory framework using the full potential linearized augmented planewave (FLAPW) approach in the FLEUR code (www.flapw.de). The double differential cross-section is evaluated using the full relativistic treatment of incoming electrons and the transition matrix elements allowing arbitrary transitions (beyond the dipole approximation) following the formalism of Jorissen (PhD thesis, 2007). We present ELNES calculations of EELS on complex oxides with a promising application in resistive switching, such as Sr-rich phases in SrTiO₃. Support from the DFG (SFB917-Nanoswitches) is gratefully acknowledged.