Output details
15 - General Engineering
Nottingham Trent University
Many competing ceria (110) oxygen vacancy structures: From small to large supercells
Addressed controversies regarding the structure of a key defect on the industrially relevant CeO2(110) surface. Featured in invited international conference talks (Theory and Applications of Computational Chemistry TACC 2012 Pavia Sept (2012) http://www.tacc2012.org/ and Korea-Sweden Strategic Research Workshop, Seoul June 2013) and further funding (“Vetenskapsrådet” grant 2012-3906 2,700,000SKr, and 24,000Euro Hanse-Wissenschaftskolleg fellowship). Also addressed problems with computational methods, extending methodology proposed by myself (invited review Castleton et al. Modelling Simul. Mater. Sci. Eng. 17 (2009) 084003) and since used by >20 groups worldwide, examples: Phys. Rev. B , 85, 195460 (2012), 85, 064106 (2012); 86, 045112 (2012); 84, 075120 (2011)