Magnetism and electronic structure of a Dy adatom on a MgO(001) substrate

0583072 - FZÚ 2024 RIV US eng J - Journal Article
Shick, Alexander - Belsch, Eduard - Lichtenstein, A.I.
Magnetism and electronic structure of a Dy adatom on a MgO(001) substrate.
Physical Review B. Roč. 108, č. 18 (2023), č. článku L180408. ISSN 2469-9950. E-ISSN 2469-9969
R&D Projects: GA MŠMT(CZ) EF16_019/0000760
Grant - others:OP VVV - SOLID21(XE) CZ.02.1.01/0.0/0.0/16_019/0000760
Institutional support: RVO:68378271
Keywords : electronic structure * first-principles calculations * molecular magnets
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.7, year: 2022
Method of publishing: Limited access
https://doi.org/10.1103/PhysRevB.108.L180408

The electronic structure and magnetism of an individual Dy atom adsorbed on the MgO(001) substrate isinvestigated using a combination of the density functional theory with the Hubbard-I approximation to the Anderson impurity model. The divalent Dy2+ adatom in f10 configuration is found. The calculated x-ray absorption and magnetic circular dichroism spectra are compared to the experimental data. Quantum tunneling between degenerate|J=8.0,Jz=±4.0〉states leads to the formation of a|J=8.0,Jz=0.0〉ground state withan in-plane orientation of the magnetic moment. It explains the absence of remanent magnetization in a Dy adatom on the top of the MgO(001) substrate. Our studies can provide a viable route for further investigation and prediction of the rare-earth single-atom magnets.
Permanent Link: https://hdl.handle.net/11104/0351433