Toward the computational prediction of muon sites and interaction parameters

Abstract

The rapid developments of computational quantum chemistry methods and supercomputing facilities motivate the renewed interest in the analysis of the muon/electron interactions in $\mu$SR experiments with \emph{ab initio} approaches. Modern simulation methods seem to be able to provide the answers to the frequently asked questions of many $\mu$SR experiments: where is the muon? Is it a passive probe? What are the interaction parameters governing the muon-sample interaction? In this review we describe some of the approaches used to provide quantitative estimations of the aforementioned quantities and we provide the reader with a short discussion on the current developments in this field.

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Cited by in corpus (25)

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• Quantum effects in muon spin spectroscopy within the stochastic self-consistent harmonic approximation
• Ubiquitous order-disorder transition in the Mn antisite sublattice of the (MnBi${}_2$Te${}_4$)(Bi${}_2$Te${}_3$)${}_n$ magnetic topological insulators
• Charge-stripe order, antiferromagnetism, and spin dynamics in the cuprate-analog nickelate La${}_4$Ni${}_3$O${}_8$
• Two-component density functional theory for muonic molecules: Inclusion of the electron-positive muon correlation functional
• Persistent spin dynamics and absence of spin freezing in the $H$-$T$ phase diagram of the 2D triangular antiferromagnet YbMgGaO${}_4$
• Computational Prediction of Muon Stopping Sites: a Novel Take on the Unperturbed Electrostatic Potential Method
• Disentangling superconducting and magnetic orders in NaFe_1-xNi_xAs using muon spin rotation
• Many-Body Quantum Muon Effects and Quadrupolar Coupling in Solids
• Entanglement between a muon spin and $I>\frac{1}{2}$ nuclear spins
• Monopole-limited nucleation of magnetism in Eu${}_2$Ir${}_2$O${}_7$
• Muon sites in PbF2 and YF3: decohering environments and the role of anion Frenkel defects
• Unusual slow magnetic fluctuations and critical slowing down in Sr${}_2$Ir${}_{1-x}$Rh${}_x$O${}_4$
• Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide
• Developing effective electronic-only coupled-cluster and Muller-Plesset perturbation theories for the muonic molecules
• Pressure-Induced Antiferromagnetic Dome in the Heavy-Fermion $Y{b}_{2}P{d}_{2}I{n}_{1-x}S{n}_x$ System
• Anomalous quantum-critical spin dynamics in YFe2Al10
• Unraveling the magnetic ground-state in alkali-metal lanthanide oxide Na${}_2$PrO${}_3$
• Automated computational workflows for muon spin spectroscopy
• Effective electronic-only Kohn-Sham equations for the muonic molecules
• Learning from physics experiments, with quantum computers: Applications in muon spectroscopy
• Magnetic behavior of the $5d^1$ Re-based double perovskite Sr${}_2$ZnReO${}_6$