Related papers: Dy adatom on MgO(001) substrate: DFT+U(HIA) study

Dy adatom on MgO(001) substrate: DFT+U(HIA) study

URL: http://arxiv.org/abs/2306.08415v1
Date: Wed, 14 Jun 2023 10:20:02 GMT
Title: Dy adatom on MgO(001) substrate: DFT+U(HIA) study
Authors: Alexander B. Shick (1,2), Eduard Belsch (1,3), Alexander I. Lichtenstein (3,4) ((1) Institute of Physics, Czech Academy of Sciences, Na Slovance 2, 182 21 Prague, Czech Republic (2) Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel (3) Institute of Theoretical Physics, University of Hamburg, 20355 Hamburg, Germany (4) European X-Ray Free-Electron Laser Facility, Holzkoppel 4, 22869 Schenefeld, Germany)
Abstract summary: The electronic structure and magnetism of individual Dy atom adsorbed on the MgO(001) substrate is investigated. Our studies can provide a viable route for further investigation and prediction of the rare-earth single atom magnets.
Score: 75.7995398006171
License: http://creativecommons.org/licenses/by-nc-nd/4.0/
Abstract: The electronic structure and magnetism of individual Dy atom adsorbed on the MgO(001) substrate is investigated using the combination of the density functional theory with the Hubbard-I approximation to the Anderson impurity model (DFT+U(HIA)). The divalent Dy$^{2+}$ adatom in $f^{10}$ configuration is found. The calculated x-ray absorption (XAS) and magnetic circular dichroism (XMCD) spectra are compared to the experimental data. Quantum tunneling between degenerate $|{J=8.0, J_z= \pm 4.0}>$ states leads to formation of $|{J=8.0, J_z= 0.0}>$ ground state with an in-plane orientation of the magnetic moment. It explains absence of remanent magnetization in MgO adatom on the top of Mg(001) substrate. Our studies can provide a viable route for further investigation and prediction of the rare-earth single atom magnets.

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