Abstract
The electronic structure and magnetism of an individual Dy atom adsorbed on the MgO(001) substrate is investigated using a combination of the density functional theory with the Hubbard-I approximation to the Anderson impurity model. The divalent adatom in configuration is found. The calculated x-ray absorption and magnetic circular dichroism spectra are compared to the experimental data. Quantum tunneling between degenerate states leads to the formation of a ground state with an 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.
- Received 26 June 2023
- Revised 22 September 2023
- Accepted 6 November 2023
DOI:https://doi.org/10.1103/PhysRevB.108.L180408
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