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Abstract
The electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT +HIA, and DFT+ED). The influence of the electron correlations and the spin-orbit coupling on the magnetic properties has been examined. The DFT+U method predicts both atoms to carry local magnetic moments (spin and orbital) contrary to a nonmagnetic f6 (J=0) ground-state configuration of Sm in the gas phase. Application of DFT+Hubbard-I (HIA) and DFT+exact diagonalization (ED) methods cures this problem, and yields a nonmagnetic ground state with six f electrons and J=0 for the Sm adatom. Our calculations show that Nd adatom remains magnetic, with four localized f electrons and J=4.0. These conclusions could be verified by STM and XAS experiments.
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Authors (5)
-
Alexander Shick
- Institute of Physics, Czech Academy of Sciences Department of Condensed Matter Theory
-
František Máca
- Institute of Physics, Czech Academy of Sciences Department of Condensed Matter Theory
-
Jindřich Kolorenč
- Institute of Physics, Czech Academy of Sciences Department of Condensed Matter Theory
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Alexander Lichtenstein
- Institute of Theoretical Physics, University of Hamburg Theory of Magnetism and Electronic Correlations Group
Cite as
Full text
- Publication version
- Accepted or Published Version
- DOI:
- Digital Object Identifier (open in new tab) 10.1103/PhysRevB.94.125113
- License
- Copyright (2016 American Physical Society)
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Details
- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
-
PHYSICAL REVIEW B
no. 94,
edition 12,
pages 1 - 8,
ISSN: 2469-9950 - Language:
- English
- Publication year:
- 2016
- Bibliographic description:
- Kozub A., Shick A., Máca F., Kolorenč J., Lichtenstein A.: Electronic structure and magnetism of samarium and neodymium adatoms on free-standing graphene// PHYSICAL REVIEW B. -Vol. 94, iss. 12 (2016), s.1-8
- DOI:
- Digital Object Identifier (open in new tab) 10.1103/physrevb.94.125113
- Verified by:
- Gdańsk University of Technology
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