A DFT+nonhomogeneous DMFT approach for finite systems. (5th March 2015)

• Record Type: Journal Article
• Authors: Kabir, Alamgir; Turkowski, Volodymyr; Rahman, Talat S
• Is Part Of: Journal of physics. Volume 27:Number 12(2015)
• Publication Date: 2015-03-05
• Subjects: magnetism -- strong electron correlations -- nanostructures; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/0953-8984/27/12/125601
• Languages: English
• ISSNs: 0953-8984

Abstract

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.