Dynamical mean-field theory (DMFT) has established itself as a reliable and well-controlled approximation to study correlation effects in bulk solids and also two-dimensional systems. In combination with standard density-functional theory (DFT), it has been successfully applied to study materials in which localized electronic states play an important role. It was recently shown that this approach can also be successfully applied to study correlation effects in nanostructures. Here, we provide some details on our recently proposed DFT+DMFT approach to study the magnetic properties of nanosystems [V. Turkowski, A. Kabir, N. Nayyar, and T. S. Rahman, J. Phys.: Condens. Matter 22, 462202 (2010)] and apply it to examine the magnetic properties of small FePt clusters. We demonstrate that DMFT produces meaningful results even for such small systems. For benchmarking and better comparison with results obtained using DFT+U, we also include the case of small Fe clusters. As in the case of bulk systems, the latter approach tends to overestimate correlation effects in nanostructures. Finally, we discuss possible ways to further improve the nano-DFT+DMFT approximation and to extend its application to molecules and nanoparticles on substrates and to nonequilibrium phenomena.
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21 March 2012
Research Article|
March 16 2012
Dynamical mean-field theory for molecules and nanostructures
Volodymyr Turkowski;
Volodymyr Turkowski
a)
1Department of Physics,
University of Central Florida
, Orlando, Florida 32816, USA
2NanoScience and Technology Center,
University of Central Florida
, Orlando, Florida 32816, USA
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Alamgir Kabir;
Alamgir Kabir
1Department of Physics,
University of Central Florida
, Orlando, Florida 32816, USA
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Neha Nayyar;
Neha Nayyar
1Department of Physics,
University of Central Florida
, Orlando, Florida 32816, USA
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Talat S. Rahman
Talat S. Rahman
1Department of Physics,
University of Central Florida
, Orlando, Florida 32816, USA
2NanoScience and Technology Center,
University of Central Florida
, Orlando, Florida 32816, USA
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a)
Author to whom correspondence should be addressed. Electronic mail: [email protected].
J. Chem. Phys. 136, 114108 (2012)
Article history
Received:
October 17 2011
Accepted:
February 20 2012
Citation
Volodymyr Turkowski, Alamgir Kabir, Neha Nayyar, Talat S. Rahman; Dynamical mean-field theory for molecules and nanostructures. J. Chem. Phys. 21 March 2012; 136 (11): 114108. https://doi.org/10.1063/1.3692613
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