Record Details

Title:
Electronic structure and magnetism of samarium and neodymium adatoms on free-standing graphene
Affiliation(s):
EuXFEL staff, Other
Author group:
Theory
Topic:
Scientific area:
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 $f^{6}$ $(J=0)$ 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.
Imprint:
American Physical Society, 2016
Journal Information:
Physical Review B, 94 (12), 125113 (2016)
Related external records:
Language(s):
English


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 Record created 2018-07-13, last modified 2018-12-19

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