Supplementary material containing DFT structure files and convergence tests

Shenton, J. Kane

doi:10.5281/zenodo.3378994

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“…We have calculated the muon stopping sites in Cr 2 O 3 using the Vienna ab initio Simulation Package [39][40][41], see Appendix E for details. The positive muon was mod- The structure files of all candidate stopping sites for both charge states are available in the Supplemental Information [42]. The total hyperfine field B tot at each site r µ has (1) a dipolar contribution B dip mainly from the Cr 3d electrons, and (2) a Fermi contact term B c from unpaired spin density ρ s (r µ ) at the muon stopping site.…”

Section: Identification Of Muon Stopping Sites With Dftmentioning

confidence: 99%

Observation of a Charge-Neutral Muon-Polaron Complex in Antiferromagnetic Cr2O3

et al. 2020

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We report a comprehensive muon spin rotation (µSR) study of the prototypical magnetoelectric antiferromagnet Cr2O3. We find the positively charged muon (µ + ) occupies several distinct interstitial sites, and displays a rich dynamic behavior involving local hopping, thermally activated site transitions and the formation of a charge-neutral complex composed of a muon and an electron polaron. The discovery of such a complex has implications for the interpretation of µSR spectra in a wide range of magnetic oxides, and opens a route to study the dopant characteristics of interstitial hydrogen impurities in such materials. We address implications arising from implanting a µ + into a linear magnetoelectric, and discuss the challenges of observing a local magnetoelectric effect generated by the charge of the muon.

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