Supplemental material for Observation of a charge-neutral muon polaron complex in antiferromagnetic Cr2O3
M. H. Dehn1,2,3 J. K. Shenton4,* S. Holenstein5,6 Q. N. Meier4 D. J. Arseneau^3 D. L. Cortie1,2,7,† B. Hitti^3 A. C. Y. Fang1,‡} W. A. MacFarlane2,3,7 R. M. L. McFadden2,7 G. D. Morris3 Z. Salman6 H. Luetkens6 N. A. Spaldin4 M. Fechner4,8 and R. F. Kiefl1,2,3
1Department of Physics and Astronomy, University of British Columbia, Vancouver, BC V6T 1Z1, Canada
2Stewart Blusson Quantum Matter Institute, University of British Columbia, Vancouver, BC V6T 1Z4, Canada
3Triumf, Vancouver, BC V6T 2A3, Canada
4Department of Materials, ETH Zürich, CH-8093 Zürich, Switzerland
5Physik-Institut der Universität Zürich, CH-8057, Zürich, Switzerland
6Laboratory for Muon Spin Spectroscopy, Paul Scherrer Institut, 5232, Villigen PSI, Switzerland
7Department of Chemistry, University of British Columbia, Vancouver, BC, V6T 1Z1, Canada
8Max Planck Institute for the Structure and Dynamics of Matter, 22761 Hamburg, Germany
† Present address: Institute for Superconducting and Electronic
Materials, Australian Institute for Innovative Materials, University of Wollongong, North Wollongong, NSW 2500, Australia
‡ Present address: Department of Physics, Simon Fraser University, Burnaby, Canada V5A 1S6
* For queries about the supplemental material in this repository contact J. Kane Shenton.
In these notebooks we provide supplemental material for our work on understanding the behaviour of muons in the magnetoelectric antiferromagnet, Cr2O3.
We provide vasprun.xml files that correspond to self-consistent vasp calculations for each of the candidate muon stopping sties and states identified in the paper (also labelled as in the paper). The vasprun.xml files contain information about both the input parameters and the output results from these calculations. We summarise the muon stopping sites and give examples of how to parse the vasprun.xml files in the jupyter notebook: Muon_stopping_site_summary.ipynb
We further provide vasprun.xml files for some of the tests of convergence with respect to plane wave energy cut-off and k-point sampling density. These tests are summarised in the jupyter notebook: Cr2O3_convergence_tests.ipynb.
Finally, we provide results files for our comparison of local field estimates (dipolar and Fermi-contact) using different exchange-correlation functionals. These results are parsed and analysed in the jupyter notebook: xc_functional_mag_field_predictions.ipynb.
These jupyter notebooks may be previewed on github or via the jupyter notebook viewer website.
Note that all of the vasprun.xml files are currently compressed to save space. These must be uncompressed before the notebooks can be run.