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https://hdl.handle.net/2445/10831
Title: | First principles LDA+U and GGA+U study of cerium oxides: Dependence on the effective U-parameter |
Author: | Loschen, Christoph Carrasco Rodríguez, Javier Neyman, Konstantin M. Illas i Riera, Francesc |
Keywords: | Materials Estructura electrònica Electronic structure Materials |
Issue Date: | 2007 |
Publisher: | The American Physical Society |
Abstract: | The electronic structure and properties of cerium oxides (CeO2 and Ce2O3) have been studied in the framework of the LDA+U and GGA(PW91)+U implementations of density functional theory. The dependence of selected observables of these materials on the effective U parameter has been investigated in detail. The examined properties include lattice constants, bulk moduli, density of states, and formation energies of CeO2 and Ce2O3. For CeO2, the LDA+U results are in better agreement with experiment than the GGA+U results whereas for the computationally more demanding Ce2O3 both approaches give comparable accuracy. Furthermore, as expected, Ce2O3 is much more sensitive to the choice of the U value. Generally, the PW91 functional provides an optimal agreement with experiment at lower U energies than LDA does. In order to achieve a balanced description of both kinds of materials, and also of nonstoichiometric CeO2¿x phases, an appropriate choice of U is suggested for LDA+U and GGA+U schemes. Nevertheless, an optimum value appears to be property dependent, especially for Ce2O3. Optimum U values are found to be, in general, larger than values determined previously in a self-consistent way. |
Note: | Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.75.035115 |
It is part of: | Physical Review B, 2007, vol. 75, núm. 3, p. 035115-1-035115-8 |
URI: | https://hdl.handle.net/2445/10831 |
Related resource: | http://dx.doi.org/10.1103/PhysRevB.75.035115 |
ISSN: | 0163-1829 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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