A collection first principles calculations for impurities embedded into the strong topological insulators Bi2Te3, Bi2Se3, and Sb2Te3.
We present a comprehensive study of impurity embedding in topological insulators (TIs) using high-throughput ab initio calculations. Our work leverages the AiiDA-KKR plugin, which enables large-scale simulations based on the relativistic full-potential Korringa-Kohn-Rostoker Green function method. We demonstrate the plugin's capabilities by calculating properties of thousands of impurities, including 3d and 4d transition metals, embedded in prototypical TIs such as Sb2Te3, Bi2Te3, and Bi2Se3. The results are compiled in the JuDiT database, allowing for in-depth analysis of chemical trends and the dependence of impurity properties on Fermi level and layer position. Our investigation encompasses both single impurities and impurity dimers at various distances within the TI. We examine key physical properties including spin moments, formation of in-gap states, charge doping effects, magnetic moment changes, and the polarizability of non-magnetic impurities near magnetic ones. Additionally, we calculate exchange coupling constants for a Heisenberg Hamiltonian, revealing chemical trends that are crucial for understanding magnetic order in quantum anomalous Hall insulators and potential applications in topological quantum computing.
Philipp Rüßmann, Fabian Bertoldo and Stefan Blügel, The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator, npj Computational Materials 7, 13 (2021). doi:10.1038/s41524-020-00482-5
Philipp Rüßmann, Fabian Bertoldo, and Stefan Blügel, The JuDiT database of impurities embedded into a topological insulator, Materials Cloud Archive 2020.94 (2020), https://doi.org/10.24435/materialscloud:nq-ht
Rubel Mozumder, Johannes Wasmer, David Antognini Silva, Stefan Blügel, and Philipp Rüßmann, High-throughput magnetic co-doping and design of exchange interactions in a topological insulator, arXiv:2407.04413 (2024). doi:10.48550/arXiv.2407.04413 [Accepted for publication in Phys, Rev. Materials]
Rubel Mozumder, Johannes Wasmer, David Antognini Silva, Stefan Blügel, and Philipp Rüßmann, High-throughput magnetic co-doping and design of exchange interactions in topological insulators, Materials Cloud Archive 2024.141 (2024). https://doi.org/10.24435/materialscloud:b7-6k
We embed a large number of substitutional impurities in the topological insulator host system. The results are summarized in the overview plots. For details on the individual impurities use the detail view below.
