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001031812 088__ $$2arXiv$$aarXiv:2407.04413
001031812 1001_ $$0P:(DE-Juel1)185917$$aMozumder, Rubel$$b0
001031812 245__ $$aHigh-throughput magnetic co-doping and design of exchange interactions in a topological insulator
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001031812 520__ $$aUsing high-throughput automation of ab-initio impurity embedding simulations, we created a database of $3d$ and $4d$ transition metal defects embedded into the prototypical topological insulator (TI) Bi$_2$Te$_3$. We simulate both single impurities as well as impurity dimers at different impurity-impurity distances inside the TI. We extract changes to magnetic moments, analyze the polarizability of non-magnetic impurity atoms via nearby magnetic impurity atoms and calculate the exchange coupling constants for a Heisenberg Hamiltonian. We uncover chemical trends in the exchange coupling constants and discuss the impurities' potential with respect to magnetic order in the fields of quantum anomalous Hall insulators and topological quantum computing. In particular, we predict that co-doping of different magnetic dopants is a viable strategy to engineer the magnetic ground state in magnetic TIs.
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001031812 7001_ $$0P:(DE-Juel1)186072$$aWasmer, Johannes$$b1$$ufzj
001031812 7001_ $$0P:(DE-Juel1)186673$$aAntognini Silva, David$$b2$$ufzj
001031812 7001_ $$0P:(DE-Juel1)130548$$aBlügel, Stefan$$b3$$ufzj
001031812 7001_ $$0P:(DE-Juel1)157882$$aRüßmann, Philipp$$b4$$eCorresponding author$$ufzj
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