Electronic structure and magnetism of samarium and neodymium adatoms on free-standing graphene
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F16%3A00467073" target="_blank" >RIV/68378271:_____/16:00467073 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1103/PhysRevB.94.125113" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.94.125113</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevB.94.125113" target="_blank" >10.1103/PhysRevB.94.125113</a>
Alternative languages
Result language
angličtina
Original language name
Electronic structure and magnetism of samarium and neodymium adatoms on free-standing graphene
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GA15-07172S" target="_blank" >GA15-07172S: Charge and spin doping of graphene by substitutional impurities: theory and experiment</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Review B
ISSN
2469-9950
e-ISSN
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Volume of the periodical
94
Issue of the periodical within the volume
12
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
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UT code for WoS article
000383238600006
EID of the result in the Scopus database
2-s2.0-84990924245