Assessing Hubbard-corrected AM05+: U and PBEsol+ U density functionals for strongly correlated oxides CeO2 and Ce2O3
Physical Chemistry Chemical Physics
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The structure-property relationships of bulk CeO2 and Ce2O3 have 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 CeO2 and Ce2O3 with 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. © 2016 the Owner Societies.
Weck, P. F.,
Assessing Hubbard-corrected AM05+: U and PBEsol+ U density functionals for strongly correlated oxides CeO2 and Ce2O3.
Physical Chemistry Chemical Physics, 18(38),