sim-trhepd-rheed -- Open-source simulator of total-reflection high-energy positron diffraction (TRHEPD) and reflection high-energy electron diffraction (RHEED)

TL;DR

The paper introduces sim-trhepd-rheed, an open-source simulator for TRHEPD and RHEED experiments, enabling detailed surface structure analysis through quantum diffraction simulations and integration with first-principles calculations.

Contribution

It presents a novel open-source simulation tool that models total-reflection high-energy diffraction experiments and integrates with first-principles electronic structure calculations.

Findings

Successfully simulates rocking curves for surface analysis.

Facilitates atom-scale surface structure determination.

Integrates with Quantum ESPRESSO for electronic property evaluation.

Abstract

The present paper reports sim-trhepd-rheed (STR), an open-source simulator of total-reflection high-energy positron diffraction (TRHEPD) and reflection high-energy electron diffraction (RHEED) experiments which are used for atom-scale surface structure determination of a material. The STR simulator is used for the analysis of experimental diffraction data by simulating the rocking curve from a given trial surface structure by solving the partial differential equation of the dynamical quantum diffraction theory for positron or electron wavefunctions. Using the obtained surface structure, electronic structure, and other physical quantities can be evaluated through first-principles calculations. For this purpose, a utility software was also developed in order to realize a first principles calculation with the Quantum ESPRESSO suite.