Electronic structure calculations for muon spectroscopy * * This article presents a summary of the state of the art of computational simulations for muon science. All authors have contributed equally to it

Journal article : Review

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.

Authors: Blundell, SJ; Bonacci, M; Bonfà, P; De Renzi, R; Huddart, BM

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: IOP Publishing
• Journal: Electronic Structure
• Volume: 7
• Issue: 2
• Article number: 023001
• Publication date: 2025-05-13
• Acceptance date: 2025-04-10
• DOI: 10.1088/2516-1075/adcb7c
• EISSN: 2516-1075
• Language: English
• Keywords: density functional theory; computational simulations; sustainable software; galaxy workflow management platform; muon science
• Subtype: Review