A Dft+Nonhomogeneous Dmft Approach For Finite Systems

Keywords

magnetism; nanostructures; strong electron correlations

Abstract

For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we formulate a combined density functional theory/nonhomogeneous dynamical mean-field theory (DFT+DMFT) approach which employs an approximate iterated perturbation theory impurity solver. We further apply the method to examine the size-dependent magnetic properties of iron nanoparticles containing 11-100 atoms. We show that for the majority of clusters the DFT+DMFT solution is in very good agreement with experimental data, much better compared to the DFT and DFT+U results. In particular, it reproduces the oscillations in magnetic moment with size as observed experimentally. We thus demonstrate that the DFT+DMFT approach can be used for accurate and realistic description of nanosystems containing about hundred atoms.

Publication Date

4-1-2015

Publication Title

Journal of Physics Condensed Matter

Volume

27

Issue

12

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1088/0953-8984/27/12/125601

Socpus ID

84924688881 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/84924688881

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