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A technique for deducing arrangements of atoms on crystal surfaces is Low Energy Electron Diffraction or LEED.

The positions of the spots (diffracted directions) can often be reproduced just by adding reciprocal vectors, but the intensities are a challenge to simulate because low energy electrons interact strongly with each atom and really each electron within each atom.

Nonetheless a very helpful level of agreement between simulated and measured intensity versus incident electron energy curves (or I/V curves) has led to solutions for a large number of complex surface constructions.

From what I understand these self-consistent dynamical diffraction simulations are based on models for:

  • the physical locations of each atom
  • the phase shift of electrons at a given energy passing through and scattered by each atom
  • the "internal energy" of the electron as a function of depth, which for say a 50 eV electron can be another 10 eV or so

I'm currently reading about this kind of simulation in hopes of doing it myself.

Is it possible that questions about this kind of modeling of this kind of property of these kinds of materials could be on-topic?

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    $\begingroup$ LEED simulations, IR simulations, Raman, are on topic. Anything that has to do with a numerical and computational description of real materials (or hypothetical ones too, why not?) is on topic. Many may not be aware, but techniques that we usually hear about from experiments (e.g. LEEDS, Raman) are far from trivial to simulate for real materials. I strongly encourage you to post your questions and contribute to answers! $\endgroup$
    – Etienne Palos
    May 2, 2020 at 7:24

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I would really love to see questions on LEED. Furthermore, dynamical diffraction simulations seem perfectly on topic to me!

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