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Legein, C, Morgan, BJ, Squires, AG, Body, M, Li, W, Burbano, M, Salanne, M, Charpentier, T, Borkiewicz, OJ & Dambournet, D 2024, 'Correlated Anion Disorder in Heteroanionic Cubic TiOF 2', Journal of the American Chemical Society, vol. 146, no. 31, pp. 21889-21902. https://doi.org/10.1021/jacs.4c06304
Murdock, BE, Cen, J, Squires, AG, Kavanagh, SR, Scanlon, DO, Zhang, L & Tapia‐Ruiz, N 2024, 'Li‐Site Defects Induce Formation of Li‐Rich Impurity Phases: Implications for Charge Distribution and Performance of LiNi0.5− xMxMn1.5O4 Cathodes (M = Fe and Mg; x = 0.05–0.2)', Advanced Materials. https://doi.org/10.1002/adma.202400343
Squires, AG, Ganeshkumar, L, Savory, CN, Kavanagh, SR & Scanlon, DO 2024, 'Oxygen Dimerization as a Defect-Driven Process in Bulk LiNiO2', ACS Energy Letters, pp. 4180-4187. https://doi.org/10.1021/acsenergylett.4c01307
Cen, J, Zhu, B, Kavanagh, SR, Squires, AG & Scanlon, DO 2023, 'Cation disorder dominates the defect chemistry of high-voltage LiMn1.5Ni0.5O4 (LMNO) spinel cathodes', Journal of Materials Chemistry A, vol. 11, no. 25, pp. 13353-13370. https://doi.org/10.1039/d3ta00532a
Nicolson, A, Breternitz, J, Kavanagh, SR, Tomm, Y, Morita, K, Tovar, M, Walsh, A, Schorr, S, Scanlon, DO & Squires, A 2023, 'Interplay of Static and Dynamic Disorder in the Mixed-Metal Chalcohalide Sn2SbS2I3', Journal of the American Chemical Society, vol. 145, no. 23, pp. 12509–12517. https://doi.org/10.1021/jacs.2c13336
Squires, A & Scanlon, DO 2023, 'Understanding the limits to short-range order suppression in many-component disordered rock salt lithium-ion cathode materials', Journal of Materials Chemistry A, vol. 11, no. 25, pp. 13765-13773. https://doi.org/10.1039/d3ta02088f
Squires, A, Scanlon, DO & Morgan, BJ 2023, 'py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations', Journal of Open Source Software, vol. 8, no. 82, 4962. https://doi.org/10.21105/joss.04962
Squires, AG, Davies, DW, Kim, S, Scanlon, DO, Walsh, A & Morgan, BJ 2022, 'Low electronic conductivity of Li7La3Zr2O12 solid electrolytes from first principles', Physical Review Materials, vol. 6, no. 8, 085401. https://doi.org/10.1103/PhysRevMaterials.6.085401
Scanlon, DO, Morgan, BJ & Squires, A 2020, 'Native Defects and Their Doping Response in the Lithium Solid Electrolyte Li7La3Zr2O12', Chemistry of Materials. https://doi.org/10.1021/acs.chemmater.9b04319
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