TY  - JOUR
AU  - Carbone, Johanna P.
AU  - Bouaziz, Juba
AU  - Bihlmayer, Gustav
AU  - Blügel, Stefan
TI  - Magnetic properties of 4 f adatoms on graphene: Density functional theory investigations
JO  - Physical review / B
VL  - 108
IS  - 17
SN  - 2469-9950
CY  - Woodbury, NY
PB  - Inst.
M1  - FZJ-2023-04808
SP  - 174431
PY  - 2023
AB  - Rare-earth atoms on top of 2D materials represent an interesting platform with the prospect of tailoring the magnetic anisotropy for practical applications. Here, we investigate the ground state and magnetic properties of selected 4f atoms deposited on a graphene substrate in the framework of the DFT+U approach. The inherent strong spin-orbit interaction in conjunction with crystal field effects acting on the localized 4f shells results in a substantial magnetic anisotropy energy (tens of meVs), whose angular dependence is dictated by the C6v symmetry of the graphene substrate. We obtain the crystal-field parameters and investigate spin-flip events via quantum tunneling of magnetization in the view of achieving a protected quantum-spin behavior. Remarkably, the large spin and orbital moments of the open 4f shells (Dy, Ho, and Tm) generate a strong magnetoelastic coupling which provides more flexibility to control the magnetic state via the application of external strain.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:001111834500004
DO  - DOI:10.1103/PhysRevB.108.174431
UR  - https://juser.fz-juelich.de/record/1018433
ER  -