Journal
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
Volume 17, Issue 8, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0965-0393/17/8/084004
Keywords
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Funding
- MEXT [16GS0205, 20810004]
- EPSRC [GR/S80080/01, EP/F067496)]
- Royal Society URF
- UoE HPCx Ltd at the University of Edinburgh
- Cray Inc
- NAG Ltd
- Office of Science and Technology through EPSRC's High End Computing Programme
- London Centre for Nanotechnology
- UCL
- Department of Energy's Office of Biological and Environmental Research
- EPSRC [EP/F067496/1] Funding Source: UKRI
- Grants-in-Aid for Scientific Research [16GS0205, 20810004] Funding Source: KAKEN
- Engineering and Physical Sciences Research Council [GR/S80080/01, EP/F067496/1] Funding Source: researchfish
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and hole trapping in metal oxides, which demonstrate a breadth of polaronic behaviour. The examples range from self-trapping in the perfect lattice to trapping by structural defects and impurities and illustrate the important phenomenon of charge localization. We present recent results in four different systems: nanoporous mayenite, amorphous SiO2, crystalline hafnia and MgO surfaces and interfaces. The complex nature of charge trapping and polaronic behaviour in these systems can go beyond traditional cases and illustrate the different challenges involved.
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