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 Dy2+ adatom in f10 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,Jz=±4.0> states leads to formation of ∣J=8.0,Jz=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.
@article{arxiv.2306.08415,
title = {Dy adatom on MgO(001) substrate: DFT+U(HIA) study},
author = {Alexander B. Shick and Eduard Belsch and Alexander I. Lichtenstein},
journal= {arXiv preprint arXiv:2306.08415},
year = {2023}
}