Abstract
We investigate how the redox properties of ceria are affected by the fraction of Fock exchange in screened HSE06-based hybrid density functionals, and we compare with results, and with experiments when available. We find that using Fock exchange yields a good compromise with respect to structure, electronic structure, and calculated reduction energies, and represents a significant improvement over the results. We also investigate the possibility to use a computationally cheaper HSE06// protocol consisting of structure optimization with , a subsequent lattice parameter rescaling step, and, finally, a single-point full hybrid calculation. We find that such a composite computational protocol works very well and yields results in close agreement with those where HSE06 was used also for the structure optimization.
3 More- Received 19 December 2017
- Revised 27 March 2018
DOI:https://doi.org/10.1103/PhysRevB.97.235203
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