1. Electronic structure and magnetism of samarium and neodymium adatoms on free-standing graphene
- Author
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Alexander I. Lichtenstein, F. Máca, Alexander B. Shick, Agnieszka L. Kozub, and J. Kolorenc
- Subjects
Physics ,Strongly Correlated Electrons (cond-mat.str-el) ,Condensed matter physics ,Magnetic moment ,Magnetism ,FOS: Physical sciences ,02 engineering and technology ,Electron ,Electronic structure ,021001 nanoscience & nanotechnology ,Coupling (probability) ,01 natural sciences ,Condensed Matter - Strongly Correlated Electrons ,Condensed Matter::Materials Science ,0103 physical sciences ,Physics::Atomic and Molecular Clusters ,Density functional theory ,Physics::Chemical Physics ,010306 general physics ,0210 nano-technology ,Ground state ,Spin (physics) - 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., Comment: REVTeX 4-1, 8 pages, 4 figures
- Published
- 2016
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