Quantum states of muons in fluorides

Abstract

Muon-spin relaxation (μSR) is a sensitive probe of magnetism, but its utility can be severely limited by the lack of knowledge of the muon implantation site and the extent to which the muon perturbs its host. We demonstrate systematically that these problems can be addressed accurately using electronic-structure calculations. We show that diamagnetic muons introduce significant short-ranged distortions in ionic insulators that would lead to systematic errors on magnetic moments determined by μSR, and quantify these. The F--μ--F complex formed by muons in many fluorides can be understood as an exotic molecule-in-a-crystal defect with a zero-point energy larger than that of any naturally-occurring triatomic molecule.

9 pages, 5 figures

References in corpus (5)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Interplay of Rare Earth and Iron magnetism in RFeAsO with R = La, Ce, Pr, and Sm: A muon spin relaxation study and symmetry analysis
• Muon-fluorine entangled states in molecular magnets
• Microscopic Evidence of Spin State Order and Spin State Phase Separation in Layered Cobaltites RBaCo2O5.5 with R=Y, Tb, Dy, and Ho
• Common effect of chemical and external pressures on the magnetic properties of RECoPO (RE = La, Pr)

Cited by in corpus (6)

• An anisotropic local modification of crystal field levels in Pr-based pyrochlores: a muon-induced effect modelled using density functional theory
• Direct Evidence for the 'All-in/All-out' Magnetic Structure in the Pyrochlore Iridates from $\mu$SR
• Understanding the $\mu$SR spectra of MnSi without magnetic polarons
• Spin diffusion in the low-dimensional molecular quantum Heisenberg antiferromagnet Cu(pyz)(NO${}_3$)${}_2$ detected with implanted muons
• Muon spin rotation study of type-I superconductivity: elemental $\beta -$Sn
• Quantum effects in muon spin spectroscopy within the stochastic self-consistent harmonic approximation