Output details
15 - General Engineering
University of Bolton
Limitation and extrapolation correction of the GGA + U formalism: a case study of Nb-doped anatase TiO2
IF 6.1.
Limitation of Hubbard correction exhibited through case study of TiO2. Method developed to overcome such limitation at low computing cost, offering satisfactory prediction of the remarkable TCO properties of Nb-doped titania. Successful applications to other TCO systems demonstrated the power of such “designer” approach in formulation TCO materials, contributing to pave the road for subsequent consortia with industrial and academic partners in enabling large-area optoelectronic devices, funded by EU and TSB. Shao has also been entrusted in representing industrial partners in a recent TSB China Mission (October 2013).