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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 86: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials VIII (joint session O/TT/MM/DS/CPP)
CPP 86.4: Vortrag
Freitag, 16. März 2018, 11:15–11:30, HL 001
Electron correlation effects in the electronic structure of 4f-atoms adsorbed on metal and Graphene substrates — •Alexander B. Shick1, Dmitry S. Shapiro2, and Alexander I. Lichtenstein3 — 1Institute of Physics, Czech Academy of Sciences, Prague, Czech Republic — 2nstitute of Radio Engineering and Electronics, Russian Academy of Sciences, Moscow — 3Institute of Theoretical Physics, University of Hamburg, Germany
Surface supported single magnetic atoms, the so-called "single-atom magnets", open new opportunities in a quest for the ultimate size limit of magnetic information storage. Initially, the research mainly focused on 3d-atoms on surfaces. Recently, the attention was turned to the 4f-atoms, culminating in the experimental discovery of magnetically stable Ho atom on MgO(001) substrate [1], and Dy atom on graphene/Ir(111)[2]. We address the electronic and magnetic character of 4f-atoms on metal and Graphene substrate making use of a combination of the DFT with the exact diagonalization of Anderson impurity model (DFT+ED) [3]. The spin and orbital magnetic moments of Dy@Ir(111) and Dy/Graphene/Ir(111) are evaluated and compared with experimental XMCD data. The magnetic anisotropy energy is estimated, and the magnetic stability is discussed. The role of 5d-4f interorbital exchange polarization in modification of the 4f-shell energy spectrum is emphasized. [1] F. Donati et al., Science 352, 318 (2016). [2] R. Baltic et al., Nano Lett. 16, 7610 (2016). [3] A. B. Shick, D. S. Shapiro, J. Kolorenc, A. I. Lichtenstein, Sci. Rep. 7, 2751 (2017).