TY  - EJOUR
AU  - Mozumder, Rubel
AU  - Wasmer, Johannes
AU  - Antognini Silva, David
AU  - Blügel, Stefan
AU  - Rüßmann, Philipp
TI  - High-throughput magnetic co-doping and design of exchange interactions in a topological insulator
IS  - arXiv:2407.04413
M1  - FZJ-2024-05831
M1  - arXiv:2407.04413
PY  - 2024
AB  - Using high-throughput automation of ab-initio impurity embedding simulations, we created a database of $3d$ and $4d$ transition metal defects embedded into the prototypical topological insulator (TI) Bi$_2$Te$_3$. We simulate both single impurities as well as impurity dimers at different impurity-impurity distances inside the TI. We extract changes to magnetic moments, analyze the polarizability of non-magnetic impurity atoms via nearby magnetic impurity atoms and calculate the exchange coupling constants for a Heisenberg Hamiltonian. We uncover chemical trends in the exchange coupling constants and discuss the impurities' potential with respect to magnetic order in the fields of quantum anomalous Hall insulators and topological quantum computing. In particular, we predict that co-doping of different magnetic dopants is a viable strategy to engineer the magnetic ground state in magnetic TIs.
LB  - PUB:(DE-HGF)25
DO  - DOI:10.34734/FZJ-2024-05831
UR  - https://juser.fz-juelich.de/record/1031812
ER  -