A DFT plus DMFT approach for nanosystems

    Authors

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

    Comments

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    Abbreviated Journal Title

    J. Phys.-Condes. Matter

    Keywords

    MEAN-FIELD THEORY; STRONGLY CORRELATED SYSTEMS; ELECTRONIC-STRUCTURE; INFINITE DIMENSIONS; CLUSTERS; IRON; MAGNETISM; SPECTRA; Physics, Condensed Matter

    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.

    Journal Title

    Journal of Physics-Condensed Matter

    Volume

    22

    Issue/Number

    46

    Publication Date

    1-1-2010

    Document Type

    Article

    Language

    English

    First Page

    5

    WOS Identifier

    WOS:000283838800002

    ISSN

    0953-8984

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