Automating ab initio modeling applied to muon spin rotation and relaxation spectroscopy

by Dr Ifeanyi J. Onuorah (University of Parma, Italy), Dr Miki Bonacci (Laboratory for Materials Simulations, PSI, Switzerland)

Thursday 30 Nov 2023, 14:00 → 15:00 Europe/Zurich

SZ-WBGB/019

Ab-initio simulations provide a powerful complementary tool for the description of the microscopic interaction between the muon and the sample during a μSR experiment [1]. State-of-the-art predictions allow qualitative as well as quantitative comparison with experiments, e.g. very precise muon resting sites assignment and eventually a prediction of the associated magnetic field [2]. Moreover, first-principles simulations easily identify the few interesting cases where the probe itself plays a role [3]. In this seminar we will present the current stage of the collaborative work between University of Parma and PSI on automation of the characterization of muons in crystalline solids (with workflows implemented in the open AiiDA engine [4] developed at PSI), as validated on some representative well-known cases. An intuitive graphical user interface (in the AiiDAlab platform [5]) is also provided and will be demonstrated, opening the possibility to perform muon simulations on a daily routine alongside experimental measurements. This will promote wider adoption of ab initio methods by the μSR community.

 

[1] S. J. Blundell, T. Lancaster, Appl. Phys. Rev. 10, 021316 (2023)

[2] P. Bonfà, M. M. Isah, B. A. Frandsen, E. J. Gibson, E. Brück, I. J. Onuorah, R. De Renzi, and G. Allodi, Phys. Rev. Materials 5, 044411 (2021)

[3] F. R. Foronda et al., Phys. Rev. Lett. 114, 017602 (2015)

[4] S.P. Huber et al., Scientific Data 7, 300 (2020)

[5] A. V. Yakutovich et al., Comp. Mat. Sci. 188, 110165 (2021)

MOVIE_FINAL.mp4

Muon_presentation_PSI_30_11_2023.pdf