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Electronic structure and magnetism of samarium and neodymium adatoms on free-standing graphene

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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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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