Correlated metals and the LDA+U method
Correlated metals and the LDA+U method
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DOI：
10.1103/physrevb.67.153106
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发表时间：
2002-06
影响因子：
3.7
通讯作者：
A. Petukhov;I. Mazin;L. Chioncel;Alexander I. Lichtenstein
中科院分区：
文献类型：
--
作者：
A. Petukhov;I. Mazin;L. Chioncel;Alexander I. Lichtenstein
虽然LDA +U方法是建立在强相关的材料，以及本地化轨道，其应用弱相关金属是值得怀疑的。通过将LDA Stoner方法扩展到$\mathrm{LDA}+U上，我们发现$\mathrm{LDA}+U$增强了Stoner因子，同时降低了态密度。可以说，金属中最重要的相关效应，波动诱导的质量重整化，以及对斯通纳因子的抑制，都在LDA +U中缺失。另一方面，对于中度相关的金属，LDA +U可能是有用的。考虑到这一点，我们推导出一个版本的$\mathrm{LDA}+U$是一致的Hohenberg-Kohn定理，可以制定为一个约束密度泛函理论。我们用具体的例子来说明上述所有的情况，包括有争议的FeAl磁性的情况。
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.