Title

A Dft+ Dmft Approach For Nanosystems

Abstract

We propose a combined density-functional-theory-dynamical-mean-field-theory (DFT + DMFT) approach for reliable inclusion of electron-electron correlation effects in nanosystems. Compared with the widely used DFT + U approach, this method has several advantages, the most important of which is that it takes into account dynamical correlation effects. The formalism is illustrated through different calculations of the magnetic properties of a set of small iron clusters (number of atoms 2 ≤ N ≤ 5). It is shown that the inclusion of dynamical effects leads to a reduction in the cluster magnetization (as compared to results from DFT + U) and that, even for such small clusters, the magnetization values agree well with experimental estimations. These results justify confidence in the ability of the method to accurately describe the magnetic properties of clusters of interest to nanoscience. © 2010 IOP Publishing Ltd.

Publication Date

11-24-2010

Publication Title

Journal of Physics Condensed Matter

Volume

22

Issue

46

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1088/0953-8984/22/46/462202

Socpus ID

78149459195 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/78149459195

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