Core hole screened electron energy loss calculations of beam damaged lithium fluoride

Quentin Stoyel; Frédéric Voisard; Nicolas Brodusch; George P Demopoulos; Karim Zaghib; Raynald Gauvin

doi:10.1016/j.ultramic.2020.113126

Core hole screened electron energy loss calculations of beam damaged lithium fluoride

Ultramicroscopy. 2020 Dec:219:113126. doi: 10.1016/j.ultramic.2020.113126. Epub 2020 Sep 24.

Authors

Quentin Stoyel¹, Frédéric Voisard¹, Nicolas Brodusch¹, George P Demopoulos¹, Karim Zaghib², Raynald Gauvin³

Affiliations

¹ Department of Mining and Materials Engineering, McGill University, 3610 University, Montreal, Qc., Canada, H3A 0C5.
² Center of Excellence in Transportation Electrification and Energy Storage, 1806 Lionel Boulet, Varennes, Quebec, J3X1S1, Canada.
³ Department of Mining and Materials Engineering, McGill University, 3610 University, Montreal, Qc., Canada, H3A 0C5. Electronic address: raynald.gauvin@mcgill.ca.

PMID: 33091709
DOI: 10.1016/j.ultramic.2020.113126

Abstract

A method of calculating the magnitude of the core hole screening of lithium materials is implemented for the simulation of Energy Loss Near Edge Structure (ELNES). ELNES is calculated for a range of lithium materials resulting in improved agreement between calculation and experiment. The technique uses linear response theory to relate the electron density to the core hole shielding contribution from the valence electrons in a crystal. This contribution is then implemented via a non-integer core hole in final state rule calculations.

Keywords: EELS; Electron beam damage; Lithium; Screened core-hole.