An ab initio investigation on the electronic structure, defect energetics, and magnesium kinetics in Mg3Bi2
| dc.contributor.author | Lee, Jeongjae | |
| dc.contributor.author | Monserrat, Bartomeu | |
| dc.contributor.author | Seymour, Ieuan D. | |
| dc.contributor.author | Liu, Zigeng | |
| dc.contributor.author | Dutton, Siân E. | |
| dc.contributor.author | Grey, Clare P. | |
| dc.contributor.institution | University of Aberdeen.Chemistry | en |
| dc.date.accessioned | 2024-03-13T10:09:02Z | |
| dc.date.available | 2024-03-13T10:09:02Z | |
| dc.date.issued | 2018-09-21 | |
| dc.description | We 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. | en |
| dc.description.status | Peer reviewed | en |
| dc.format.extent | 9 | |
| dc.format.extent | 1305450 | |
| dc.identifier | 242425029 | |
| dc.identifier | 281c9fd2-0dd8-46b6-9086-07037478228e | |
| dc.identifier | 85053548276 | |
| dc.identifier.citation | Lee, 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/c7ta11181a | en |
| dc.identifier.doi | 10.1039/c7ta11181a | |
| dc.identifier.iss | 35 | en |
| dc.identifier.issn | 2050-7488 | |
| dc.identifier.other | ORCID: /0000-0002-9550-9971/work/168097949 | |
| dc.identifier.uri | https://hdl.handle.net/2164/22995 | |
| dc.identifier.url | http://www.scopus.com/inward/record.url?scp=85053548276&partnerID=8YFLogxK | en |
| dc.identifier.vol | 6 | en |
| dc.language.iso | eng | |
| dc.relation.ispartof | Journal of Materials Chemistry A | en |
| dc.subject | SDG 7 - Affordable and Clean Energy | en |
| dc.subject | Q Science | en |
| dc.subject | General Chemistry | en |
| dc.subject | Renewable Energy, Sustainability and the Environment | en |
| dc.subject | General Materials Science | en |
| dc.subject | Engineering and Physical Sciences Research Council (EPSRC) | en |
| dc.subject | EP/L000202 | en |
| dc.subject.lcc | Q | en |
| dc.title | An ab initio investigation on the electronic structure, defect energetics, and magnesium kinetics in Mg3Bi2 | en |
| dc.type | Journal article | en |
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