Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2011-01-03
Physics
Condensed Matter
Strongly Correlated Electrons
14 pages, 9 figures. Submitted to Phys. Rev. B
Scientific paper
The combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT) has been successful to describe localized or delocalized correlated electrons in condensed matter physics. However, the accurate calculations of structural properties in this framework are scarce and drastic simplifications are sometimes made, such as the atomic sphere calculation (ASA) or the lack of self-consistency over electronic density. In this paper, we present an implementation of the full self-consistency over electronic density in a projected local orbital LDA+DMFT framework on the basis of a plane wave-projector augmented wave DFT code. This allows for an accurate calculation of total energy. We show the application to Cerium, Cerium oxide Ce2O3 and Plutonium oxide Pu2O3. We emphasize the improvement due to both the self-consistency and the precise description of the density (i.e. without the ASA). In order to have a correct and physical calculation of the energy terms, we find that the calculation of the self-consistent density is mandatory. We compare LDA+DMFT and LDA+U solutions, and underline the qualitative differences of their converged densities. In particular and as a consequence, LDA+DMFT implies, on top of a better physical description of correlated metals and insulators, a reduced occurence of unphysical metastable solutions in correlated insulators in comparison to LDA+U.
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