Screened hybrid functionals applied to ceria: Effect of Fock exchange

Screened hybrid functionals applied to ceria : Effect of Fock exchange

Hermansson, Kersti, Professor (författare): Uppsala universitet,Strukturkemi

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Relaterad länk:: https://urn.kb.se/re...; visa fler...; https://doi.org/10.1...; visa färre...

Abstract Ämnesord

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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 PBE+U results, and with experiments when available. We find that using similar to 15% Fock exchange yields a good compromise with respect to structure, electronic structure, and calculated reduction energies, and represents a significant improvement over the PBE+U results. We also investigate the possibility to use a computationally cheaper HSE06//PBE+U protocol consisting of structure optimization with PBE+U, 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.

Av författaren/redakt...: Du, Dou; Wolf, Matthew J.; Hermansson, Kers ...; Broqvist, Peter

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