تقرير
Electronic structure and magnetism of samarium and neodymium adatoms on free-standing graphene
| العنوان: | Electronic structure and magnetism of samarium and neodymium adatoms on free-standing graphene |
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| المؤلفون: | Kozub, Agnieszka L., Shick, Alexander B., Maca, Frantisek, Kolorenc, Jindrich, Lichtenstein, Alexander I. |
| المصدر: | Phys. Rev. B 94, 125113 (2016) |
| سنة النشر: | 2016 |
| المجموعة: | Condensed Matter |
| مصطلحات موضوعية: | Condensed Matter - Strongly Correlated Electrons |
| الوصف: | 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 |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1103/PhysRevB.94.125113 |
| URL الوصول: | http://arxiv.org/abs/1609.02725 |
| رقم الأكسشن: | edsarx.1609.02725 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1103/PhysRevB.94.125113 |
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