Dataset of 3d and 4d impurities embedded into the Bi2Te3 and Bi2Se3 topological insulators. We calculated single impurity properties and
impurity dimers from which exchange interaction parameters are extracted. The main results are summarized in the Jij_table.csv (Bi2Te3) and Jij_table_Bi2Se3.csv (Bi2Se3) files where also the AiiDA uuid's of the calculations are included as reference for the calculation's provenance.
List of included files in this dataset:
| Filename | Description | | ---------------------------- | ----------------------------------------------------------------------------------------- | | requirements.txt | Python environment used in data creation and analysis | | Bi2Te3.cif | Basic host crystal structure of Bi2Te3 | | Bi2Te3_structure_low_res.png | Visualization of the host crystal structure | | Jij_table.csv | Extracted table of Jij values | | Jij_table_Bi2Se3.csv | Extracted table of Jij values for 3d impurities in Bi2Se3 | | data_analysis_Bi2Te3.ipynb | Jupyter notebook containing data analysis and plotting of the Bi2Te3 results of this work | | data_analysis_Bi2Te3.ipynb | Jupyter notebook containing data analysis and plotting of the Bi2Te3 results of this work | | export_all.aiida | AiiDA export file containing calculations for Bi2Te3 and their data provenance | | export_DOS.aiida | AiiDA export file containing DOS calculations for single impurities in Bi2Te3 | | export_Bi2Se3.aiida | AiiDA export file containing calculations for Bi2Se3 | | export_k_convergence.aiida | AiiDA export file containing calculations proving the convergence of the results |
| uuid | Description | | ------------------------------------ | ------------------ | | 5da28b6c-563d-4256-993b-c6374d187dfe | host DOS | | 2be554d9-31af-4398-9b81-8b41a13e15be | host bandstructure |
| uuid | Description | | ------------------------------------ | ----------------- | | e6d8c47f-d889-4063-a744-d87f91408652 | Sc:Bi2Te3_il_3 | | a1b25ac0-bb9e-455b-8d65-2ff33c350be8 | Ti:Bi2Te3_il_3 | | f18c667f-1289-4605-85e0-174c83f9bdb5 | V:Bi2Te3_il_3 | | 4dc7c344-7785-44c3-a5a1-9052d90e420c | Cr:Bi2Te3_il_3 | | aaa5e341-7785-4cdd-960a-155e789e1cb2 | Mn:Bi2Te3_il_3 | | 97742ccd-dcbb-4ffb-ad9e-3daf2b65a874 | Fe:Bi2Te3_il_3 | | 25a840b9-bfb6-4995-940f-aa1a3b25c31b | Co:Bi2Te3_il_3 | | f47b78de-fdda-4cfd-9d11-3c5da58fb6b1 | Ni:Bi2Te3_il_3 | | 34152d82-9f94-4333-b0f1-c2db05f693af | Zn:Bi2Te3_il_3 | | edeefa1c-9194-46e9-8aec-0890d46cfeed | Y:Bi2Te3_il_3 | | 2e627dfd-4fd9-45cf-b9c3-b24558be6dea | Zr:Bi2Te3_il_3 | | d001492f-796c-48da-88f6-000794656256 | Nb:Bi2Te3_il_3 | | aa0f64dc-60d1-44b3-a46f-8795448acf19 | Mo:Bi2Te3_il_3 | | 8975caa7-f60b-45c6-bb86-9698840fb536 | Tc:Bi2Te3_il_3 | | d11d2149-54d4-477b-a209-534da3734932 | Ru:Bi2Te3_il_3 | | 9f37aec3-3fb5-4e62-bc64-596e5c65ec0e | Rh:Bi2Te3_il_3 | | 657f276c-f285-4ae1-a8b9-064344af5bfa | Pd:Bi2Te3_il_3 | | c1d5acbf-8f1c-4aa1-9499-3bc52e6cda7e | Ag:Bi2Te3_il_3 | | fa8ff374-06e0-470f-91bf-20ad2c058e0d | Cd:Bi2Te3_il_3 | | 2b0ce051-6847-41ce-9e31-4f6aca40ebbc | Cu:Bi2Te3_il_3 |
| uuid | Description | | ------------------------------------ | ----------------- | | 28f4594c-54e2-4cb5-9b35-de63b4be1a94 | Cr:Bi2Te3_il_4 | | e95e5a21-e57a-4c42-908c-388e8f3beaa2 | Zn:Bi2Te3_il_4 | | ffe04cfa-79cf-44a4-83fe-7223881cfed6 | Y:Bi2Te3_il_4 | | 4ed6b059-06b2-41ae-af8d-0b62f37fc1c1 | Nb:Bi2Te3_il_4 | | 65f68e4a-36f2-4523-a107-104ea7af6951 | Ru:Bi2Te3_il_4 | | 7c2ecb8a-2984-4c0b-821c-0f9dcd0d6302 | Rh:Bi2Te3_il_4 | | 2a0ad659-d53f-4c44-8a9b-12175237962a | Pd:Bi2Te3_il_4 | | 5724b769-834e-4edd-8e29-ed3c530ff453 | Cd:Bi2Te3_il_4 | | c2798038-add0-4569-ab56-77215f28bf52 | Sc:Bi2Te3_il_4 | | 476677ab-a1dc-45ae-988d-3d56c1edb995 | Ti:Bi2Te3_il_4 | | c1a79f9b-6d22-48a6-a732-34cb3f57829a | V:Bi2Te3_il_4 | | 8f2ca2dd-7452-4e71-8b94-4176e2205bbb | Mn:Bi2Te3_il_4 | | acb1b77a-6bbd-4be4-acf3-d92b2bfb7d28 | Fe:Bi2Te3_il_4 | | 9fb5e02d-fae4-421d-9b2d-b00c34526a83 | Co:Bi2Te3_il_4 | | 947cbadc-47fc-4840-a877-427b63e32b61 | Ni:Bi2Te3_il_4 | | a4613ad6-7364-400b-af4b-22ce7b5b7ab3 | Cu:Bi2Te3_il_4 | | e4c99d4e-573e-4e6c-a4b3-dc27a7d70d84 | Zr:Bi2Te3_il_4 | | e59c8560-2f1a-45e9-b24a-2efb068f0b04 | Mo:Bi2Te3_il_4 | | 4ca13a30-ebde-483e-aab9-d27f204b75d8 | Tc:Bi2Te3_il_4 | | 3520caf5-ecba-49fa-b992-3bab107729a7 | Ag:Bi2Te3_il_4 |
| uuid | Description | | ------------------------------------ | ----------------- | | 65ad4838-46a7-4fd5-b20c-43b55311e506 | Mn:Bi2Te3_il_3 | | a3c8fe88-8e87-4a3e-8328-599e9d6703bb | Sc:Bi2Te3_il_3 | | e2fcf0b0-8260-4340-bce0-2db73fc8233e | Ti:Bi2Te3_il_3 | | a2fdca1f-6cf7-42a1-9cf5-1dc82765a4cc | V:Bi2Te3_il_3 | | 4105aa69-14f6-41ce-aef6-13658844ccfd | Cr:Bi2Te3_il_3 | | 03f79b9b-6158-4308-a922-fdd08c805501 | Fe:Bi2Te3_il_3 | | f76e0be6-1c1d-4394-9dcf-347393c090be | Co:Bi2Te3_il_3 | | 261ef4f2-aa4b-4dfb-85f0-335744b1b2f5 | Ni:Bi2Te3_il_3 | | 4d4ead7b-b4ad-427d-b4e6-0674effe6dda | Zn:Bi2Te3_il_3 | | 94b2d8c3-6be5-4315-8db7-676c9126b5cc | Y:Bi2Te3_il_3 | | 289bba1f-74fb-4433-accc-6f8e7d8aea40 | Zr:Bi2Te3_il_3 | | 73ecb44f-dc9d-4566-941b-7cb469a6966a | Nb:Bi2Te3_il_3 | | c4b83a2a-3445-4d41-9217-ab3c92409fe7 | Mo:Bi2Te3_il_3 | | 61e292f8-c9c3-4540-a60a-456b867546f2 | Tc:Bi2Te3_il_3 | | bd9016f3-c771-43bc-9ee1-4301ca549e3d | Ru:Bi2Te3_il_3 | | c57d9375-a872-4b6f-aa19-edc6d25731c7 | Rh:Bi2Te3_il_3 | | 956e773c-7116-49d1-b514-511ab673a272 | Pd:Bi2Te3_il_3 | | a8f4cf22-08bb-4677-b479-e001024e8377 | Ag:Bi2Te3_il_3 | | c3f87de2-4bcb-4d68-9340-a9e3e74dce65 | Cd:Bi2Te3_il_3 | | bf166c04-5168-4a84-9794-9b786ff09a57 | Cu:Bi2Te3_il_3 |
requirements.txt