2024/06/20 by Johanna P. Carbone, Carbone, Johanna P., Gustav Bihlmayer +3 · 1 citation
Materials Science · #2D Materials and Applications #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall)
paper · pdf · doi:10.48550/arxiv.2406.14400
openalex publication_date 2024/06/20 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Inspired by recent advancements in the field of single-atom magnets, particularly those involving rare-earth (RE) elements, we present a theoretical exploration employing DFT+U calculations to investigate the magnetic properties of selected 4f atoms, specifically Eu, Gd and Ho, on a monolayer of the transition-metal dichalcogenide WSe2 in the 1H-phase. This study comparatively examines RE with diverse 4f orbital fillings and valence chemistry, aiming to understand how different coverage densities atop WSe2 affect the magnetocrystalline anisotropy. We observe that RE elements lacking 5d occupation in the atomic limit exhibit larger magnetic anisotropy energies at high densities, while those with outer 5d electrons show larger anisotropies in dilute configurations. Additionally, even half-filled 4f shell atoms with small orbital magnetic moments can generate substantial energy barriers for magnetization rotation due to prominent orbital hybridizations with WSe2. Open 4f shell atoms further enhance anisotropy barriers through spin-orbit coupling effects. This aspect is crucial for the experimental realization of stable magnetic information units.