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Density-Functional Theory+Dynamical Mean-Field Theory Study Of The Magnetic Properties Of Transition-Metal Nanostructures, Alamgir Kabir
Density-Functional Theory+Dynamical Mean-Field Theory Study Of The Magnetic Properties Of Transition-Metal Nanostructures, Alamgir Kabir
Electronic Theses and Dissertations
In this thesis, Density Functional Theory (DFT) and Dynamical Mean-Field Theory (DMFT) approaches are applied to study the magnetic properties of transition metal nanosystems of different sizes and compositions. In particular, in order to take into account dynamical electron correlation effects (time-resolved local charge interactions), we have adopted the DFT+DMFT formalism and made it suitable for application to nanostructures. Preliminary application of this DFT+DMFT approach, using available codes, to study the magnetic properties of small (2 to 5-atom) Fe and FePt clusters provide meaningful results: dynamical effects lead to a reduction of the cluster magnetic moment as compared to that …