Screened hybrid functionals applied to ceria: Effect of Fock exchange

Dou Du, Matthew J. Wolf, Kersti Hermansson, and Peter Broqvist
Phys. Rev. B 97, 235203 – Published 22 June 2018

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 PBE+U results, and with experiments when available. We find that using 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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  • Received 19 December 2017
  • Revised 27 March 2018

DOI:https://doi.org/10.1103/PhysRevB.97.235203

©2018 American Physical Society

Physics Subject Headings (PhySH)

  1. Physical Systems
Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Dou Du, Matthew J. Wolf, Kersti Hermansson, and Peter Broqvist*

  • Department of Chemistry–Ångström Laboratory, Uppsala University, Box 538, Uppsala 751 21, Sweden

  • *peter.broqvist@kemi.uu.se

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Issue

Vol. 97, Iss. 23 — 15 June 2018

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