DFT + μ: Density functional theory for muon site determination

Blundell, S.J.; Lancaster, T.

Abstract

The technique of muon spin rotation (μSR) has emerged in the last few decades as one of the most powerful methods of obtaining local magnetic information. To make the technique fully quantitative, it is necessary to have an accurate estimate of where inside the crystal structure the muon implants. This can be provided by density functional theory calculations using an approach that is termed as DFT + μ, density functional theory with the implanted muon included. This article reviews this approach, describes some recent successes in particular μSR experiments, and suggests some avenues for future exploration.

Citation

Blundell, S., & Lancaster, T. (2023). DFT + μ: Density functional theory for muon site determination. Applied Physics Reviews, 10(2), Article 021316. https://doi.org/10.1063/5.0149080

• Journal Article Type: Article
• Acceptance Date: Apr 20, 2023
• Online Publication Date: Jun 5, 2023
• Publication Date: 2023-06
• Deposit Date: Jun 5, 2023
• Publicly Available Date: Aug 17, 2023
• Journal: Applied Physics Reviews
• Electronic ISSN: 1931-9401
• Publisher: American Institute of Physics
• Peer Reviewed: Peer Reviewed
• Volume: 10
• Issue: 2
• Article Number: 021316
• DOI: https://doi.org/10.1063/5.0149080
• Public URL: https://durham-repository.worktribe.com/output/1173204