Physical Review Research, Journal Year: 2025, Volume and Issue: 7(1)

Published: Jan. 3, 2025

Low-energy electron diffraction (LEED) is a widely used technique in surface-science laboratories. Yet, it rarely to its full potential. The quantitative information about the surface structure, contained modulation of intensities diffracted beams as function incident energy, LEED I(V), underutilized. To acquire these data, only minor adjustments would be required most experimental setups, but existing analysis software cumbersome use and often computationally inefficient. ViPErLEED (Vienna package for Erlangen LEED) project lowers barriers, introducing combined solution user-friendly data acquisition, extraction, computational analysis. These parts are discussed three separate publications. Here, focus on part ViPErLEED, which performs highly automated LEED-I(V) calculations structural optimizations. Minimal user input required, functionality significantly enhanced compared solutions. Computation performed by embedding tensor-LEED (). manages additional parallelization, monitors convergence, processes all output. This makes I(V) more accessible new users while minimizing potential errors manual labor. Added functionalities include intelligent structure-dependent defaults calculation parameters, automatic detection bulk symmetries their relationship, search procedures that preserve symmetry speed up code handle larger systems than before, well parallelization optimization. Modern file formats output, there direct interface atomic simulation environment (ASE) package. implemented primarily (version ≥3.7) provided an open-source (GNU GPLv3 or any later version). A structure determination α-Fe2O3(11¯02)−(1×1) presented example application software. Published American Physical Society 2025

Language: Английский