A DFT plus nonhomogeneous DMFT approach for finite systems

    Authors

    A. Kabir; V. Turkowski;T. S. Rahman

    Comments

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    Abbreviated Journal Title

    J. Phys.-Condes. Matter

    Keywords

    magnetism; strong electron correlations; nanostructures; MEAN-FIELD THEORY; STRONGLY CORRELATED SYSTEMS; ELECTRONIC-STRUCTURE; MAGNETIC-MOMENTS; IRON CLUSTERS; TRANSITION; SPECTRA; METAL; Physics, Condensed Matter

    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.

    Journal Title

    Journal of Physics-Condensed Matter

    Volume

    27

    Issue/Number

    12

    Publication Date

    1-1-2015

    Document Type

    Article

    Language

    English

    First Page

    5

    WOS Identifier

    WOS:000351294700016

    ISSN

    0953-8984

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