Journal Article

FZJ-2023-04808

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Magnetic properties of 4 f adatoms on graphene: Density functional theory investigations

Carbone, J. P. (Corresponding author)FZJ* ; Bouaziz, J.FZJ* ; Bihlmayer, G.FZJ* ; Blügel, S.FZJ*

2023
Inst. Woodbury, NY

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Please use a persistent id in citations: doi:10.1103/PhysRevB.108.174431  doi:10.34734/FZJ-2023-04808

Abstract: 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.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)
2. Quanten-Theorie der Materialien (IAS-1)

Research Program(s):

1. 5211 - Topological Matter (POF4-521) (POF4-521)
2. SFB 1238 C01 - Strukturinversionsasymmetrische Materie und Spin-Orbit-Phänomene mittels ab initio (C01) (319898210) (319898210)
3. DFG project 436553941 - Spin-Wechselwirkung funktionalisiertes Graphen für resistiv-magnetische Speicher (436553941) (436553941)

Appears in the scientific report 2023

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Database coverage:
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