Work

High-throughput magnetic co-doping and design of exchange interactions in topological insulators

Year: 2024

Type: article

Abstract: Using high-throughput automation of impurity embedding simulations, we create a database of 3 d and 4 d transition metal defects embedded into the prototypical topological insulators (TIs) Bi 2 Te 3 and Bi 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 of nonmagnetic 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' 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 a viable strategy to engineer the magnetic ground state in magnetic TIs. Published by the American Physical Society 2024

Source: Physical Review Materials

DOI: 10.1103/physrevmaterials.8.104201

Authors: Rubel Mozumder, Johannes Wasmer, David Antognini Silva, Stefan Blügel, Philipp Rüßmann

Institutions: Forschungszentrum Jülich, RWTH Aachen University, University of Würzburg

Language: English

Topic: Topological Materials and Phenomena

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Funders: Helmholtz-Gemeinschaft, Deutsche Forschungsgemeinschaft, RWTH Aachen University

Award: EXC 2004: Materie und Licht für Quanteninformation (ML4Q)