期刊
PHYSICAL REVIEW B
卷 97, 期 23, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.97.235203
关键词
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资金
- Swedish Research Council (VR)
- Swedish national strategic e-Science program eSSENCE
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.
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