MuFinder: A program to determine and analyse muon stopping sites

Huddart, B.M.; Hernández-Melián, A.; Hicken, T.J.; Gomilšek, M.; Hawkhead, Z.; Clark, S.J.; Pratt, F.L.; Lancaster, T.

Abstract

Significant progress has recently been made in calculating muon stopping sites using density functional theory. The technique aims to address two of the most common criticisms of the muon-spin spectroscopy (μ+SR) technique, namely, where in the sample does the muon stop, and what is its effect on its local environment. We have designed and developed a program called MuFinder that enables users to carry out these calculations through a simple graphical user interface (GUI). The procedure for calculating muon sites by generating initial muon positions, relaxing the structures, and then clustering and analysing the resulting candidate sites, can be done entirely within the GUI. The local magnetic field at the muon site can also be computed, allowing the connection between the muon sites obtained and experiment to be made. MuFinder will make these computations significantly more accessible to non-experts and help to establish muon site calculations as a routine part of μ+SR experiments.

Citation

Huddart, B., Hernández-Melián, A., Hicken, T., Gomilšek, M., Hawkhead, Z., Clark, S., …Lancaster, T. (2022). MuFinder: A program to determine and analyse muon stopping sites. Computer Physics Communications, 280, https://doi.org/10.1016/j.cpc.2022.108488

• Journal Article Type: Article
• Acceptance Date: Jul 31, 2022
• Online Publication Date: Aug 12, 2022
• Publication Date: 2022
• Deposit Date: Aug 21, 2022
• Publicly Available Date: Aug 22, 2022
• Journal: Computer Physics Communications
• Print ISSN: 0010-4655
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 280
• DOI: https://doi.org/10.1016/j.cpc.2022.108488