Authors

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

Comments

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Abbreviated Journal Title

J. Chem. Phys.

Keywords

STRONGLY CORRELATED SYSTEMS; ELECTRONIC-STRUCTURE; INFINITE DIMENSIONS; MAGNETIC-PROPERTIES; CLUSTERS; IRON; SPECTRA; DIMERS; METAL; Physics, Atomic, Molecular & Chemical

Abstract

Dynamical mean-field theory (DMFT) has established itself as a reliable and well-controlled approximation to study correlation effects in bulk solids and also two-dimensional systems. In combination with standard density-functional theory (DFT), it has been successfully applied to study materials in which localized electronic states play an important role. It was recently shown that this approach can also be successfully applied to study correlation effects in nanostructures. Here, we provide some details on our recently proposed DFT+DMFT approach to study the magnetic properties of nanosystems [V. Turkowski, A. Kabir, N. Nayyar, and T. S. Rahman, J. Phys.: Condens. Matter 22, 462202 (2010)] and apply it to examine the magnetic properties of small FePt clusters. We demonstrate that DMFT produces meaningful results even for such small systems. For benchmarking and better comparison with results obtained using DFT+U, we also include the case of small Fe clusters. As in the case of bulk systems, the latter approach tends to overestimate correlation effects in nanostructures. Finally, we discuss possible ways to further improve the nano-DFT+DMFT approximation and to extend its application to molecules and nanoparticles on substrates and to nonequilibrium phenomena.

Journal Title

Journal of Chemical Physics

Volume

136

Issue/Number

11

Publication Date

1-1-2012

Document Type

Article

Language

English

First Page

12

WOS Identifier

WOS:000302214200011

ISSN

0021-9606

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