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Electronic structure and magnetism of samarium and neodymium adatoms on free-standing graphene
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SYSNO ASEP 0467073 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Electronic structure and magnetism of samarium and neodymium adatoms on free-standing graphene Author(s) Kozub, Agnieszka L. (FZU-D)
Shick, Alexander (FZU-D) RID, ORCID
Máca, František (FZU-D) RID, ORCID
Kolorenč, Jindřich (FZU-D) RID, ORCID, SAI
Lichtenstein, A.I. (DE)Number of authors 5 Article number 125113 Source Title Physical Review B. - : American Physical Society - ISSN 2469-9950
Roč. 94, č. 12 (2016), 1-7Number of pages 7 s. Language eng - English Country US - United States Keywords graphen ; rare-earth adatoms ; density functional theory Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects GA15-07172S GA ČR - Czech Science Foundation (CSF) Institutional support FZU-D - RVO:68378271 UT WOS 000383238600006 EID SCOPUS 84990924245 DOI 10.1103/PhysRevB.94.125113 Annotation 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. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2017
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