Berlin 2024 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 17: Computational Magnetism II
MA 17.11: Vortrag
Dienstag, 19. März 2024, 12:15–12:30, EB 202
Automating ab initio modeling applied to muon spin rotation and relaxation spectroscopy — •Miki bonacci1, Ifeanyi John Onuorah2, Roberto De Renzi2, Giovanni Pizzi1, and Pietro Bonfa’2 — 1Paul Scherrer Institut, Switzerland — 2Universita’ degli studi di Parma, Italy
Muon spin spectroscopy is a precise experimental tool used to characterize several physical phenomena, from magnetic to superconducting phases [1]. For an accurate characterization, first-principles simulations are crucial to supply experimental measurements with an accurate prediction of muon resting sites in samples and the associated magnetic fields [2]. Furthermore, in silico characterizations readily discern cases where the muon probe itself plays a significant role [3]. These simulations, requiring deep expertise, are thus not easily accessible by non-expert users. Here, we propose the full automation of ab-initio muon characterization in crystalline solids. The predictive power of DFT is exploited by means of ad-hoc workflows implemented in AiiDA [4], encoding all the expertise needed to perform accurate computational muon spectroscopy. A user-friendly graphical interface, embedded in the AiiDAlab platform [5], is demonstrated, offering an intuitive means to conduct muon simulations routinely alongside experiments. We conclude by validating some well-known cases to demonstrate the predictive power of our simulations.
Keywords: muon; automation; graphical interface; high-throughput