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001     1031275
005     20250401102819.0
024 7 _ |a 10.1103/PhysRevMaterials.8.104201
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024 7 _ |a 10.34734/FZJ-2024-05637
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100 1 _ |a Mozumder, Rubel
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245 _ _ |a High-throughput magnetic co-doping and design of exchange interactions in topological insulators
260 _ _ |a College Park, MD
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520 _ _ |a Using high-throughput automation of ab initio impurity embedding simulations, we create a database of 3d and 4d transition metal defects embedded into the prototypical topological insulators (TIs) Bi 2 Te 3 andBi 2 Se 3 . We simulate both single impurities as well as impurity dimers at different impurity-impurity distances inside the topological insulator matrix. We extract changes to magnetic moments, analyze the polarizability ofnonmagnetic 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 discussthe impurities’ abilities with respect to magnetic order in the fields of quantum anomalous Hall insulators and topological quantum computing. In particular, we confirm that co-doping of different magnetic dopants is aviable strategy to engineer the magnetic ground state in magnetic TIs.
536 _ _ |a 5211 - Topological Matter (POF4-521)
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700 1 _ |a Wasmer, Johannes
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700 1 _ |a Antognini Silva, David
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700 1 _ |a Blügel, Stefan
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700 1 _ |a Rüssmann, Philipp
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773 _ _ |a 10.1103/PhysRevMaterials.8.104201
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