While the Local Density Approximation LDA+U method is well established for Mott insualtors with well localized orbitals, its application to weakly correlated metals is questionable. By extending the Stoner approach to LDA+U, we show that LDA+U enhances the Stoner factor, while reducing the density of states. The most important correlation effects in metals, fluctuation induced mass renormalizat...

Many-body perturbation theory in the GW approach is applied to lanthanide oxides, using the local-density approximation plus a Hubbard U correction (LDA+U) as the starting point. Good agreement between the G0W0 density of states and experimental spectra is observed for CeO2 and Ce2O3. Unlike the LDA+U method G0W0 exhibits only a weak dependence on U in a physically meaningful range of U values....

A generalization of the local density approximation (LDA) method for systems with strong Coulomb correlations is described which gives a correct description of the Mott insulators. The LDA + U method takes into account orbital dependence of the Coulomb and exchange interactions which is absent in the LDA. The scheme can be regarded as a ‘firstprinciples’ method because there are no adjustable p...

We examine the real space structure and the electronic structure (particularly Ce4f electron localization) of oxygen vacancies in CeO(2) (ceria) as a function of U in density functional theory studies with the rotationally invariant forms of the LDA+U and GGA+U functionals. The four nearest neighbor Ce ions always relax outwards, with those not carrying localized Ce4f charge moving furthest. Se...

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 formatio...