Electronic structure calculations for muon spectroscopy

Blundell, Stephen J; Bonacci, Miki; Bonfà, Pietro; De Renzi, Roberto; Huddart, Benjamin M; Lancaster, Tom; Liborio, Leandro M; Onuorah, Ifeanyi J; Pizzi, Giovanni; Pratt, Francis L; Wilkinson, John M

Abstract

Muon spectroscopy has become a leading tool for the investigation of local magnetic fields in condensed matter physics, finding applications in the study of superconductivity, magnetism, ionic diffusion in battery materials, and numerous other fields. Though the muon yields quantitative information about the material, this can only be fully interpreted if the nature of the muon site and its stability is fully understood. Electronic structure calculations are of paramount importance for providing this understanding, particularly through a group of techniques that has become known as DFT +μ, density functional theory including the presence of the implanted muon. We describe how these electronic structure calculations can be used to underpin muon spectroscopy, and some examples of the science that follows from this, as well as some of the available software tools that are currently being developed.

Citation

Blundell, S. J., Bonacci, M., Bonfà, P., De Renzi, R., Huddart, B. M., Lancaster, T., Liborio, L. M., Onuorah, I. J., Pizzi, G., Pratt, F. L., & Wilkinson, J. M. (2025). Electronic structure calculations for muon spectroscopy. Electronic Structure, 7(2), Article 023001. https://doi.org/10.1088/2516-1075/adcb7c

• Journal Article Type: Article
• Acceptance Date: Apr 10, 2025
• Online Publication Date: May 13, 2025
• Publication Date: Jun 30, 2025
• Deposit Date: Apr 14, 2025
• Publicly Available Date: Apr 14, 2025
• Journal: Electronic Structure
• Electronic ISSN: 2516-1075
• Publisher: IOP Publishing
• Peer Reviewed: Peer Reviewed
• Volume: 7
• Issue: 2
• Article Number: 023001
• DOI: https://doi.org/10.1088/2516-1075/adcb7c
• Keywords: computational simulations, muon science, galaxy workflow management platform, density functional theory, sustainable software
• Public URL: https://durham-repository.worktribe.com/output/3790483