Title
A DFT plus nonhomogeneous DMFT approach for finite systems
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
ISSN
0953-8984
Recommended Citation
"A DFT plus nonhomogeneous DMFT approach for finite systems" (2015). Faculty Bibliography 2010s. 6609.
https://stars.library.ucf.edu/facultybib2010/6609
Comments
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