Correlated metals and the LDA+U method
Abstract
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.
Cite
@article{arxiv.cond-mat/0206548,
title = {Correlated metals and the LDA+U method},
author = {I. I. Mazin and A. G. Petukhov and L. Chioncel and A. I. Lichtenstein},
journal= {arXiv preprint arXiv:cond-mat/0206548},
year = {2009}
}
Comments
Substantial changes. In particular, examples of application of the proposed functional are added