Preprint

FZJ-2024-05831

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png High-throughput magnetic co-doping and design of exchange interactions in a topological insulator

Mozumder, R. ; Wasmer, J.FZJ* ; Antognini Silva, D.FZJ* ; Blügel, S.FZJ* ; Rüßmann, P. (Corresponding author)FZJ*

2024

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Please use a persistent id in citations: doi:10.34734/FZJ-2024-05831

Report No.: arXiv:2407.04413

Abstract: 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.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)
2. Quanten-Theorie der Materialien (IAS-1)

Research Program(s):

1. 5211 - Topological Matter (POF4-521) (POF4-521)
2. EXC 2004:  Matter and Light for Quantum Computing (ML4Q) (390534769) (390534769)
3. AIDAS - Joint Virtual Laboratory for AI, Data Analytics and Scalable Simulation (aidas_20200731) (aidas_20200731)
4. HDS LEE - Helmholtz School for Data Science in Life, Earth and Energy (HDS LEE) (HDS-LEE-20190612) (HDS-LEE-20190612)

Appears in the scientific report 2024

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Database coverage:

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