Supplemental material for Local Electronic Structure and Dynamics of Muon-Polaron Complexes in Fe2O3
M. H. Dehn,1,2,3 J. K. Shenton,4,* D. J. Arseneau,^3 W. A. MacFarlane,2,3,5 G. D. Morris,3 A. Maigné,2 N. A. Spaldin4 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 Zurich, CH-8093 Zürich, Switzerland
5Department of Chemistry, University of British Columbia, Vancouver, BC, V6T 1Z1, Canada
* 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 muon-polaron complexes in Fe2O3.
We provide VASP input and output files for each of the candidate muon stopping sites and states identified in the paper (also labelled as in the paper). We summarise the muon stopping sites and provide the code for analysing hyperfine tensors in the jupyter notebook: Muon-site-summary.ipynb. There one can also find a summary of the computational details for the paper.
We further provide vasprun.xml files for some of the tests of convergence with respect to plane-wave cutoff energy and k-point sampling density. These tests are summarised in the jupyter notebook: Convergence_tests-ENCUT-KPOINTS.ipynb.
In the notebook: Separating_the_muon-polaron_complex.ipynb, we analyse the separation of muon from the polaron in different configurations. Here again we provide the VASP input and output files as well as the code used to analyse these results.
Finally, in muons_wrt_U.ipynb we investigate the effects of the choice of the Hubbard U correction on the predicted properties of the four charge-neutral muon-polaron complex states.
These jupyter notebooks may be previewed on github or via the jupyter notebook viewer. The latter does a better job of rendering the inline LaTeX and is therefore preferred.
Note that all of files are currently compressed to save space. These must be uncompressed before the notebooks will run. In each notebook there is a cell one can run to decompress the files needed for that particular notebook.