Dresden 2020 – scientific programme
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O: Fachverband Oberflächenphysik
O 93: Surface Magnetism (joint session MA/O)
O 93.7: Talk
Thursday, March 19, 2020, 11:30–11:45, HSZ 101
Ab initio simulations of hybrid magnetic 2D-materials — •Nicolae Atodiresei, Vasile Caciuc, and Stefan Blügel — Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich, Germany
We used density functional theory calculations to engineer the electronic and magnetic properties for two classes of two dimensional (2D) materials adsorbed onto Ir(111). In a 1st study, we investigated how to magnetically functionalize a nonmagnetic 2D system as MoS2 by adsorbing a magnetic cluster made of three Fe atoms. In a 2nd study, we employed non-magnetic molecular systems characterized by different reactivity (e.g. electropositive BH3 and electronegative NH3 molecules) to chemically funtionalize a single layer of a magnetic 2D system such as CrI3. Our ab initio simulations can be used as a guide on how the interaction between 2D, atomic clusters and molecules can be used to manipulate the (i) spin-polarization, (ii) magnetic exchange couplings, (iii) magnetic moments and (iv) their orientation of these hybrid 2D materials. This work has been supported by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) - Project number 277146847 - CRC 1238 (C01). [1] V. Caciuc et al., Phys. Rev. Mat. 2, 084001 (2018). [2] V. Caciuc et al., Phys. Rev. Mat. 3, 094002 (2019).