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
Copyright Status
Unknown
Socpus ID
84924688881 (Scopus)
Source API URL
https://api.elsevier.com/content/abstract/scopus_id/84924688881
STARS Citation
Kabir, Alamgir; Turkowski, Volodymyr; and Rahman, Talat S., "A Dft+Nonhomogeneous Dmft Approach For Finite Systems" (2015). Scopus Export 2015-2019. 76.
https://stars.library.ucf.edu/scopus2015/76