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15 - General Engineering

University of Bolton

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Output 30 of 62 in the submission

Article title

Limitation and extrapolation correction of the GGA + U formalism: a case study of Nb-doped anatase TiO2

Type

D - Journal article

DOI

10.1039/c3tc30370e

Title of journal

Journal of Materials Chemistry C

Article number

Volume number

Issue number

First page of article

3736

ISSN of journal

2050-7534

Year of publication

2013

URL

Number of additional authors

Additional information

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).

Interdisciplinary

Cross-referral requested

Research group

3 - Renewable Energy (RE)

Proposed double-weighted

Double-weighted statement

Reserve for a double-weighted output

Non-English

English abstract