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

0467073 - FZÚ 2017 RIV US eng J - Článek v odborném periodiku
Kozub, Agnieszka L. - Shick, Alexander - Máca, František - Kolorenč, Jindřich - Lichtenstein, A.I.
Electronic structure and magnetism of samarium and neodymium adatoms on free-standing graphene.
Physical Review B. Roč. 94, č. 12 (2016), 1-7, č. článku 125113. ISSN 2469-9950. E-ISSN 2469-9969
Grant CEP: GA ČR GA15-07172S
Institucionální podpora: RVO:68378271
Klíčová slova: graphen * rare-earth adatoms * density functional theory
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
Impakt faktor: 3.836, rok: 2016

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 f(6) (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.
Trvalý link: http://hdl.handle.net/11104/0265215