jkshenton / Li_in_Al2O3

Supplemental material for The ⁸Li⁺ site in α-Al₂O₃

W.A. MacFarlane,^1,2,3 J.K. Shenton,^4,* Z. Salman,⁵ A. Chatzichristos,^2,6,7 D.L. Cortie,⁸ M. Dehn,^2,6 D. Fujimoto,^2,3,6 V.L. Karner,^1,3,5 R.F. Kiefl,^2,3,6 D. Koumoulis,⁹ C.D.P. Levy,³ R.M.L. McFadden,^1,2,3 I. McKenzie,^3,10,11 G.D. Morris,³ M.R. Pearson,³ M. Stachura,³ J.O. Ticknor^1,2

_{^{1 Chemistry Department, University of British Columbia, Vancouver, BC, V6T 1Z1, Canada 2Stewart Blusson Quantum Matter Institute, University of British Columbia, Vancouver, BC, V6T 1Z1, Canada 3Triumf, Vancouver, BC, V6T 2A3 Canada 4Scientific Computing Department, Science & Technology Facilities Council, Rutherford Appleton Laboratory, Didcot OX11 0QX, United Kingdom 5 Laboratory for Muon Spin Spectroscopy, Paul Scherrer Institute, CH-5232 Villigen PSI, Switzerland 6Department of Physics and Astronomy, University of British Columbia, Vancouver, BC, V6T 1Z1, Canada 7Physics Department, Khalifa University, United Arab Emirates 8Australian Nuclear Science and Technology Organisation, Lucas Heights, New South Wales 2234, Australia 9Center for Applied Energy Research, University of Kentucky, Lexington, KY 40511, USA 10Department of Chemistry, Simon Fraser University, Burnaby, BC, V5A 1S6, Canada 11Department of Physics and Astronomy, University of Waterloo, Waterloo, Ontario, N2L 3G1, Canada}}

^*For queries about the supplemental material in this repository contact J. Kane Shenton.

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In these notebooks we provide supplemental material for our work on understanding the site of ⁸Li⁺ in α-Al₂O₃, in the context of $\beta$-NMR experiments. Specifically, we provide additional information about the density functional theory calculations as well as providing the structure files for the candidate configurations.

The following notebooks are provided:

• Candidate_sites.ipynb Containing a summary of the calculated EFG tensors and local environment of the Li ion in the configurations described in the paper.

• Convergence.ipynb Containing information on various tests for convergence of the DFT parameters.

• Pristine_Al2O3.ipynb Containing a summary of the calculations for pristine α-Al₂O₃, including a comparison with experimental ²⁷Al EFG measurements.

• Zero_point_motion.ipynb A summary of a series of calculations exploring the energy and EFG tensor landscape around the equilibrium octahedral interstitial Li site in α-Al₂O₃.