Automated computational workflows for muon spin spectroscopy

DOI

Muon spin rotation and relaxation spectroscopy is a powerful tool for studying magnetic materials, offering a local probe that complements scattering techniques and provides advantages in cases of strong incoherent scattering or neutron absorption. By integrating computational methods (DFT+μ), the microscopic interactions driving the observed signals can be precisely quantified, enhancing the technique's predictive power. We present a set of efficient algorithms and workflows - implemented in the AiiDA framework - that automate the DFT+μ procedure, where the muon is treated as a hydrogen impurity within the density functional theory framework. Our approach automates the identification of muon stopping sites, dipolar interactions, and hyperfine interactions. In this record we share the result of our calculations on well-known compounds, to demonstrate the accuracy and ease of use of our protocol.

Identifier
DOI https://doi.org/10.24435/materialscloud:yy-ds
Related Identifier https://doi.org/10.1039/D4DD00314D
Related Identifier https://pubs.rsc.org/en/content/articlelanding/2025/dd/d4dd00314d
Related Identifier https://github.com/positivemuon/aiida-muon
Related Identifier https://github.com/positivemuon/aiida-impuritysupercellconv
Related Identifier https://renkulab.io/projects/new?data=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
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:7c-4a
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2314
Provenance
Creator Onuorah, Ifeanyi J.; Bonacci, Miki; Isah, Muhammad M.; Mazzani, Marcello; De Renzi, Roberto; Pizzi, Giovanni; Bonfà, Pietro
Publisher Materials Cloud
Contributor Onuorah, Ifeanyi J.; Bonacci, Miki; De Renzi, Roberto; Pizzi, Giovanni; Bonfà, Pietro
Publication Year 2024
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/octet-stream; text/markdown; application/gzip; text/plain
Discipline Materials Science and Engineering