Correlated metals and the LDA+U method

By A. Petukhov, I. Mazin, L. Chioncel, Alexander I. Lichtenstein. 2002

324 citations recorded by the source corpus.

While the $\mathrm{LDA}+U$ method is well established for strongly correlated materials with well localized orbitals, its application to weakly correlated metals is questionable. By extending the LDA Stoner approach onto $\mathrm{LDA}+U,$ we show that $\mathrm{LDA}+U$ enhances the Stoner factor, while reducing the density of states. Arguably the most important correlation effects in metals, fluctuation-induced mass renormalization, and suppression of the Stoner factor, are missing from $\mathrm{LDA}+U.$ On the other hand, for moderately correlated metals $\mathrm{LDA}+U$ may be useful. With this in mind, we derive a version of $\mathrm{LDA}+U$ that is consistent with the Hohenberg-Kohn theorem and can be formulated as a constrained density functional theory. We illustrate all of the above on concrete examples, including the controversial case of magnetism in FeAl.

Subfields: Condensed Matter Physics, Electronic, Optical and Magnetic Materials

View Paper: https://www.semanticscholar.org/paper/bec6bb60a1510bdd243a4ce44a1f3d6524581e3e

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In Condensed Matter Physics

In Electronic, Optical and Magnetic Materials

Citations in the corpus

Electronic structure calculations with dynamical mean-field theory (2005, methodology): “This issue has been reconsidered by Petukhov et al. 2003 who proposed more general expressions of double-counting corrections.”
Hubbard‐corrected DFT energy functionals: The LDA+U description of correlated systems (2013, background): “This approach has been used to study intermetallic [135] and selected rare earth compounds [58] showing promising results and a significant improvement with respect to either functional.”