Simulation of electron-energy-loss spectra including both diffraction and solid-state effects

ORAL

Abstract

Aberration-corrected scanning transmission electron microscopes yield probe-position-dependent electron-energy-loss spectra (EELS) that can potentially provide spatial mapping of the underlying electronic states. EELS calculations, however, typically describe excitations by a plane wave travelling in vacuum, neglecting diffraction and interference effects. Here we report the development and initial application of a methodology that combines a full electronic-structure calculation with beam propagation in a thin film. The simulations are based on PAW plane-wave calculations of the excitation spectrum of the material and Bloch wave simulations of the probe propagation.

*This work was supported in part by DOE grant no. DE-FG02-09R46554 (MPP, MPO, STP), by the DOE Basic Energy Sciences (SJP,MV,STP) and by the McMinn Endowment at Vanderbilt University (STP).

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Authors

  • Micah Prange

    • Vanderbilt University and ORNL

  • Mark Oxley

    • Vanderbilt University and ORNL

  • Maria Varela

    • Condensed Matter Sciences Division Oak Ridge National Laboratory, Tennessee 37831-6031, USA
    • Oak Ridge National Laboratory
    • ORNL

  • Stephen Pennycook

    • Oak Ridge National Laboratory
    • Condensed Matter Sciences Division Oak Ridge National Laboratory, Tennessee 37831-6031, USA
    • ORNL and Vanderbilt University

  • Sokrates Pantelides

    • Vanderbilt University
    • Vanderbilt University and ORNL
    • Department of Physics and Astronomy and Department of Electrical Engineering and Computer Science, Vanderbilt University, Nashville, TN
    • Physics and Astronomy Department