2024/12/24 by Asari G. Prado, Prado, Asari G., Mandigo-Stoba, Morgaine I. +7
Engineering · Materials Science · Physics and Astronomy · #Advanced Materials Characterization Techniques #Electronic and Structural Properties of Oxides #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Strongly Correlated Electrons (cond-mat.str-el) #Surface and Thin Film Phenomena
paper · pdf · doi:10.48550/arxiv.2412.18332
openalex publication_date 2024/12/24 · openalex created_date 2024/12/26 · openalex updated_date 2026/07/28
We present PyAtoms, an interactive open-source software that rapidly simulates atomic-scale scanning tunneling microscopy (STM) and other scanning probe microscopy (SPM) images of two-dimensional (2D) layered materials, moiré systems, and superlattices. Rooted in a Fourier-space description of ideal atomic lattice images, PyAtoms is a Python-based graphical user interface (GUI) with robust capabilities for tuning lattice parameters (lattice constants, strain, number of layers, twist angles) and STM imaging parameters (pixels, scan size, scan angle) and provides time estimates for spectroscopic measurements. These capabilities allow users to efficiently plan time-consuming STM experiments. We provide an overview of PyAtoms' current features, describe its underlying mathematical principles, and then demonstrate simulations of several 2D materials including graphene with variable sublattice asymmetry, twisted tri-layer graphene moiré systems, and several charge- and bond-density wave systems.