SKM 2023 – scientific programme

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MA: Fachverband Magnetismus

MA 7: Computational Magnetism

MA 7.3: Talk

Monday, March 27, 2023, 15:30–15:45, HSZ 02

Modification of Magnetic Anisotropy at Organic-Inorganic Interfaces — •Anita Halder, Sumanta Bhandary, David O’Regan, Stefano Sanvito, and Andrea Droghetti — School of Physics and CRANN, Trinity College, Dublin 2, Ireland

The adsorption of nonmagnetic organic molecules on ferromagnetic materials offers an opportunity to tune their magnetic properties for promising applications in high-density data storage and spintronic devices. In this work, we report the manipulation of the magnetocrystalline anisotropy (MCA) of Co slabs through the adsorption of small molecules, such as benzene, cot etc. We consider a simple model based on 2nd-order perturbation theory to explain the modification of MCA due to molecular adsorption in a qualitative way. Further, we have used Density Functional Theory and the magnetic force theorem to calculate magnetic anisotropy. The results indicate that molecular adsorption tends to favour perpendicular MCA at surfaces by reducing in-plane MCA of the slab. A detailed analysis of various atom-resolved quantities demonstrates that the underlying physical mechanism is the metal-molecule interfacial hybridization, and, in particular, it is related to the chemical bond between the molecular p_z and the surface d_z² orbitals. Generalizing the same argument, we also show that the complex molecules C₆₀ and Alq₃ deposited on fcc-Co induce a similar modification of the in-plane MCA, and we related the results to recent experimental observations.