TY  - JOUR
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 topological insulators
JO  - Physical review materials
VL  - 8
IS  - 10
SN  - 2475-9953
CY  - College Park, MD
PB  - APS
M1  - FZJ-2024-05637
SP  - 104201
PY  - 2024
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:001341001500001
DO  - DOI:10.1103/PhysRevMaterials.8.104201
UR  - https://juser.fz-juelich.de/record/1031275
ER  -