SKM 2021 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 3: Posters Magnetism I
MA 3.15: Poster
Montag, 27. September 2021, 13:30–16:30, P
High-throughput screening of the exchange interactions among magnetic impurities in a quantum spin Hall insulator — •Rubel Mozumder, Philipp Rüßmann, and Stefan Blügel — Peter Grünberg Institut (PGI) and Institute for Advanced simulation (IAS), Forschungszentrum Jülich, D-52424 Jülich, Germany
An internal magnetic field in Quantum Spin Hall Insulators (QSHI) breaks the time-reversal symmetry and transforms the QSHI into a Quantum Anomalous Hall insulator (QAHI). This topological phase transition also transforms 1D helical edge states of a QSHI into 1D chiral states, which are topologically protected single spin-transport channels at the edges of QAHIs.
Here we present a high-throughput study of a large number of magnetic impurities (3d and 4d transition-metal elements) in different combinations, which are embedded into the QSHI Bi2Te3. For this, we extend the AiiDA-KKR package [1] that allows to run high-throughput ab initio calculations using the JuKKR code [https://jukkr.fz-juelich.de] that is based on full-potential relativistic all-electron density functional theory calculations within the Korringa-Kohn-Rostoker Green-function method. We extract Heisenberg exchange coupling parameters as well as Dzyaloshinskii-Moriya vectors for pairs of impurities to study the tendency toward stable ferromagnetic order, which is a prerequisite for the QAHI state. Furthermore, we investigate the effect of co-doping on the magnetic interactions.
References
[1] P. Rüßmann et al., npj Comput Mater 7, 13 (2021).