Assessing Hubbard-corrected AM05+: U and PBEsol+ U density functionals for strongly correlated oxides CeO2 and Ce2O3
Document Type
Article
Publication Date
1-1-2016
Publication Title
Physical Chemistry Chemical Physics
Volume
18
Issue
38
First page number:
26816
Last page number:
26826
Abstract
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.
Language
English
Repository Citation
Weck, P. F.,
Kim, E.
(2016).
Assessing Hubbard-corrected AM05+: U and PBEsol+ U density functionals for strongly correlated oxides CeO2 and Ce2O3.
Physical Chemistry Chemical Physics, 18(38),
26816-26826.
http://dx.doi.org/10.1039/c6cp05479j
