MuFinder: A program to determine and analyse muon stopping sites

Abstract

Significant progress has recently been made in calculating muon stopping sites using density functional theory. The technique aims to address two of the most common criticisms of the muon-spin spectroscopy (${\mu }^{+}$SR) technique, namely, where in the sample does the muon stop, and what is its effect on its local environment. We have designed and developed a program called MuFinder that enables users to carry out these calculations through a simple graphical user interface (GUI). The procedure for calculating muon sites by generating initial muon positions, relaxing the structures, and then clustering and analysing the resulting candidate sites, can be done entirely within the GUI. The local magnetic field at the muon site can also be computed, allowing the connection between the muon sites obtained and experiment to be made. MuFinder will make these computations significantly more accessible to non-experts and help to establish muon site calculations as a routine part of ${\mu }^{+}$SR experiments.

9 pages, 5 figures

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• Many-Body Quantum Muon Effects and Quadrupolar Coupling in Solids
• Field-orientation-dependent magnetic phases in GdRu${}_2$Si${}_2$ probed with muon-spin spectroscopy
• Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide
• Spin dynamics in the Dirac $U(1)$ spin liquid YbZn${}_2$GaO${}_5$
• Beyond Single Tetrahedron Physics of Breathing Pyrochlore Compound Ba3Yb2Zn5O11
• Automated computational workflows for muon spin spectroscopy
• Muon-spin relaxation investigation of magnetic bistability in a crystalline organic radical compound
• Magnetism in $M_{1/3}$NbS${}_2$ ($M$ = Fe, V, Mn): insight into intercalated transition-metal dichalcogenides using $\mu$SR
• Magnetic structure and crystal field states of antiferromagnetic CeNiGe${}_3$: Neutron scattering and $\mu$SR investigations