Correlated metals and the LDA+U method

Details Correlated metals and the LDA+U method Correlated metals and the LDA+U method

2002-06-27

arxiv.org/abs/cond-mat/0206548v2

Phys. Rev. B, 67, 153106 (2003)

Physics

Condensed Matter

Strongly Correlated Electrons

Substantial changes. In particular, examples of application of the proposed functional are added

Scientific paper

10.1103/PhysRevB.67.153106

While 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 LDA+U, we show that 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 LDA+U. On the other hand, for {\it moderately} correlated metals LDA+U may be useful. With this in mind, we derive a new version of 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.

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