DFT+{\mu}: Density Functional Theory for Muon Site Determination

TL;DR

This paper discusses the DFT+μ approach, integrating muon site calculations into density functional theory, to enhance the quantitative analysis of muon spin rotation experiments for local magnetic studies.

Contribution

It introduces and reviews the DFT+μ method, combining muon site determination with density functional theory to improve the interpretation of μSR experiments.

Findings

Successful application in recent μSR experiments

Enhanced accuracy in muon site prediction

Potential for future methodological developments

Abstract

The technique of muon spin rotation ({\mu}SR) 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 DFT+{\mu}, density functional theory with the implanted muon included. This article reviews this approach, describes some recent successes in particular {\mu}SR experiments, and suggests some avenues for future exploration.