Lee, JeongjaeMonserrat, BartomeuSeymour, Ieuan D.Liu, ZigengDutton, Siân E.Grey, Clare P.2024-03-132024-03-132018-09-21Lee, J, Monserrat, B, Seymour, I D, Liu, Z, Dutton, S E & Grey, C P 2018, 'An ab initio investigation on the electronic structure, defect energetics, and magnesium kinetics in Mg3Bi2', Journal of Materials Chemistry A, vol. 6, no. 35, pp. 16983-16991. https://doi.org/10.1039/c7ta11181a2050-7488ORCID: /0000-0002-9550-9971/work/168097949https://hdl.handle.net/2164/22995We thank Professor David Wales for helpful discussions. Via our membership of the UK's HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work used the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk). Research was also carried out at the Center for Functional Nanomaterials, Brookhaven National Laboratory, which is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. J. L. acknowledges Trinity College Cambridge for the graduate studentship. B. M. acknowledges support from the Winton Programme for the Physics of Sustainability, and from Robinson College, Cambridge, and the Cambridge Philosophical Society for a Henslow Research Fellowship.91305450engSDG 7 - Affordable and Clean EnergyQ ScienceGeneral ChemistryRenewable Energy, Sustainability and the EnvironmentGeneral Materials ScienceEngineering and Physical Sciences Research Council (EPSRC)EP/L000202QJournal article10.1039/c7ta11181ahttp://www.scopus.com/inward/record.url?scp=85053548276&partnerID=8YFLogxK635