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arXiv · 1311.2917

First-principles theory of low-energy electron diffraction and quantum interference in few-layer graphene

John F. McClain·Jiebing Sun·Karsten Pohl·Jian-Ming Tang
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Abstract

We present a computationally efficient method to incorporate density-functional theory into the calculation of reflectivity in low-energy electron microscopy. The reflectivity is determined by matching plane waves representing the electron beams to the Kohn-Sham wave functions calculated for a finite slab in a supercell. We show that the observed quantum interference effects in the reflectivity spectra of a few layers of graphene on a substrate can be reproduced well by the calculations using a moderate slab thickness.

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John F. McClain, Jiebing Sun, Karsten Pohl, Jian-Ming Tang. 2013-11-12. First-principles theory of low-energy electron diffraction and quantum interference in few-layer graphene. https://arxiv.org/abs/1311.2917

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