Journal Article

FZJ-2024-05637

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

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

2024
APS College Park, MD

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Please use a persistent id in citations: doi:10.1103/PhysRevMaterials.8.104201  doi:10.34734/FZJ-2024-05637

Abstract: 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.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)
2. JARA - HPC (JARA-HPC)
3. JARA-FIT (JARA-FIT)

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:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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