Density-Functional Theory+Dynamical Mean-Field Theory Study: Of The Magnetic Properties of Transition-Metal Nanostructures - Couverture souple

Kabir, Alamgir

 
9783659900907: Density-Functional Theory+Dynamical Mean-Field Theory Study: Of The Magnetic Properties of Transition-Metal Nanostructures
Couverture souple
ISBN 10 : 3659900907 ISBN 13 : 9783659900907
Editeur : LAP LAMBERT Academic Publishing, 2019

Synopsis

In this book, 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 obtained from DFT or DFT+U (U being the Coulomb repulsion parameter). We have subsequently developed our own nanoDFT+DMFT code and applied it to examine the magnetization of iron particles containing10-147 atoms. Our results for the cluster magnetic moments are in a good agreement with experimental data. In particular, we are able to reproduce the oscillations in magnetic moment with size as observed in the experiments.

Les informations fournies dans la section « Synopsis » peuvent faire référence à une autre édition de ce titre.

Éditeur
LAP LAMBERT Academic Publishing
Date d'édition
2019
Langue
anglais
ISBN 10 
3659900907
ISBN 13 
9783659900907
Reliure
Broché
Nombre de pages
216
Coordonnées du fabricant
non disponible
Personne responsable
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