DFT+μ: Density Functional Theory for Muon Site Determination

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 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.

arXiv comment16 pages, 11 figures

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Cited by in corpus (12)

• Pressure-enhanced splitting of density wave transitions in La${}_3$Ni${}_2$O${}_{7-\delta }$
• Spontaneous time-reversal symmetry breaking by disorder in superconductors
• Field-orientation-dependent magnetic phases in GdRu${}_2$Si${}_2$ probed with muon-spin spectroscopy
• Spin dynamics in the Dirac $U(1)$ spin liquid YbZn${}_2$GaO${}_5$
• Automated computational workflows for muon spin spectroscopy
• Unraveling the magnetic ground-state in alkali-metal lanthanide oxide Na${}_2$PrO${}_3$
• Anisotropic superconductivity in the quasi-one-dimensional superconductor V${}_2$Ga${}_5$
• Muon Knight shift as a precise probe of the superconducting symmetry of Sr${}_2$RuO${}_4$
• Magnetic behavior of the $5d^1$ Re-based double perovskite Sr${}_2$ZnReO${}_6$
• Magnetic structure and crystal field states of antiferromagnetic CeNiGe${}_3$: Neutron scattering and $\mu$SR investigations
• Low-temperature spin dynamics and absence of magnetic order in layered $\alpha$-RuI${}_3$
• Relationship between local hydride ion dynamics and ionic conductivity in LaH${}_{3-2x}$O${}_x$ inferred from muon study