Proton migration barriers in BaFeO3-δ – insights from DFT calculations - Hoedl, M.F.; Chesnokov, Andrei; Gryaznov, Denis; Merkle, R.; Kotomin, Eugene A.; Maier, J. (Royal Society of Chemistry, 2023)
A. C. and D. G. thank the Latvian Council of Science (project no. lzp-2021/1-0203) for financial support. Christina Ertural (RWTH Aachen) is thanked for assistance with LOBSTER technical questions. Yuri Mastrikov (University of Latvia) is thanked for discussions of technical details in NEB calculations at initial stages of present study. Calculations were performed at the HLRS, University of Stuttgart, within the project 12939 DEFTD. The Institute of Solid State Physics, University of Latvia, as the Centre of Excellence has received funding from the European Union's Horizon 2020 Frame-work Programme H2020-WIDESPREAD-01-2016–2017-Teaming Phase2 under grant agreement No. 739508, Project CAMART2. Open Access funding provided by the Max Planck Society.
Keywords: Research Subject Categories::NATURAL SCIENCES