title: Assessing Hubbard-corrected AM05+U and PBEsol+U density functionals for strongly correlated oxides CeO2and Ce2O3.
abstract: The structure-property relationships of bulk CeO2and Ce2O3have been investigated using AM05 and PBEsol exchange-correlation functionals within the frameworks of Hubbard-corrected density functional theory (DFT+U) and density functional perturbation theory (DFPT+U). Compared with conventional PBE+U, RPBE+U, PW91+U and LDA+U functionals, AM05+U and PBEsol+U describe experimental crystalline parameters and properties of CeO2and Ce2O3with superior accuracy, especially when +U is chosen close to its value derived by the linear-response approach. The present findings call for a reexamination of some of the problematic oxide materials featuring strong f- and d-electron correlation using AM05+U and PBEsol+U.
authors.affiliation: Sandia National Laboratories, Albuquerque, NM 87185, USA. pfweck@sandia.gov.
authors.forename: Philippe F
authors.initials: PF
authors.lastname: Weck
authors.affiliation: Department of Physics and Astronomy, University of Nevada Las Vegas, Las Vegas, NV 89154, USA.
authors.forename: Eunja
authors.initials: E
authors.lastname: Kim