Issue 2, 2025

Automated computational workflows for muon spin spectroscopy

Abstract

Positive muon spin rotation and relaxation spectroscopy is a well established experimental technique for studying materials. It provides a local probe that generally complements scattering techniques in the study of magnetic systems and represents a valuable alternative for materials that display strong incoherent scattering or neutron absorption. Computational methods can effectively quantify the microscopic interactions underlying the experimentally observed signal, thus substantially boosting the predictive power of this technique. Here, we present an efficient set of algorithms and workflows devoted to the automation of this task. In particular, we adopt the so-called DFT+μ procedure, where the system is characterized in the density functional theory (DFT) framework with the muon modeled as a hydrogen impurity. We devise an automated strategy to obtain candidate muon stopping sites, their dipolar interaction with the nuclei, and hyperfine interactions with the electronic ground state. We validate the implementation on well-studied compounds, showing the effectiveness of our protocol in terms of accuracy and simplicity of use.

Graphical abstract: Automated computational workflows for muon spin spectroscopy

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Article information

Article type
Paper
Submitted
27 Sep 2024
Accepted
08 Jan 2025
First published
10 Jan 2025
This article is Open Access
Creative Commons BY license

Digital Discovery, 2025,4, 523-538

Automated computational workflows for muon spin spectroscopy

I. J. Onuorah, M. Bonacci, M. M. Isah, M. Mazzani, R. De Renzi, G. Pizzi and P. Bonfà, Digital Discovery, 2025, 4, 523 DOI: 10.1039/D4DD00314D

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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