Core hole screened electron energy loss calculations of beam damaged lithium fluoride
Quentin Stoyel1, Frédéric Voisard1, Nicolas Brodusch1
1Department of Mining and Materials Engineering, McGill University, 3610 University, Montreal, Qc., Canada, H3A 0C5.
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.
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