Regensburg 2025 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 89: Metal and Semiconductor Substrates: Structure, Epitaxy and Growth
O 89.1: Vortrag
Donnerstag, 20. März 2025, 15:00–15:15, H8
From Unit Cells to Diffraction Patterns: celltools, a Python Toolkit for Structural Modeling — •Sebastian Hammer1 and Bradley J. Siwick2 — 1Experimental Physics VI, University of Würzburg, 97074 Würzburg — 2Departments of Physics and Chemistry, McGill University, Montreal H3A 0B8, Canada
The coupling of lattice and electronic system crucially determines the properties of modern materials. This interaction is at the heart of many emergent phenomena, such as charge-density wave formation, polaron dynamics, and transient metal-insulator transitions, which have peaked the interest of researchers.
While electronic properties can often be reliably described by quantum chemical methods, capturing structural changes is computationally more demanding. Hence, diffraction experiments are the usual method of choice to investigate structural distortions. However, extracting atomic positions from diffraction data is tedious and not straight forward.
In this contribution, I introduce the python package celltools, a versatile tool for constructing and manipulating unit cells as well as simulating their diffraction patterns. Using the case study of excimer formation in the prototypical molecular semiconductor zinc-phthalocyanine investigated with ultra-fast electron diffraction [1], I demonstrate how this tool enables the extraction of momentary atomic position from time-resolved diffraction datasets.
[1] S. Hammer et al., PNAS (2024)
Keywords: structural dynamics; electron diffraction; simulations