# Dataset of ab-initio BdG calculations for Nb/Bi2Te3 interfaces This dataset contains the data for the DFT-based calculations for interfaces between the s-wave superconductor Nb and the topological insulator Bi2Te3. The dataset is part of, and is discussed in the following publication: Philipp Rüßmann, Stefan Blügel, *Proximity induced superconductivity in a topological insulator*, arXiv:2208.14289 [cond-mat.mes-hall] (2022). https://doi.org/10.48550/arXiv.2208.14289 ## Summary of the work Interfacing a topological insulator (TI) with an s-wave superconductor (SC) is a promising material platform that offers the possibility to realize a topological superconductor through which Majorana-based topologically protected qubits can be engineered. In our computational study of the prototypical SC/TI interface between Nb and Bi2Te3, we identify the benefits and possible bottlenecks of this potential Majorana material platform. Bringing Nb in contact with the TI film induces charge doping from the SC to the TI, which shifts the Fermi level into the TI conduction band. For thick TI films, this results in band bending leading to the population of trivial TI quantum-well states at the interface. In the superconducting state, we uncover that the topological surface state experiences a sizable superconducting gap-opening at the SC/TI interface, which is furthermore robust against fluctuations of the Fermi energy. We also show that the trivial interface state is only marginally proximitized, potentially obstructing the realization of Majorana-based qubits in this material platform. ## Notebooks for figure creation The `figure_creation.zip` file contains a set of jupyter notebooks that were used to create the figures of this work. It also contains a file `util.py` where helper functions for data analysis and plotting can be found. ## Used python environment This project used the python environment where all packages are given in the `env.txt` file (exported with `pip freeze > env.txt`). ## List of node uuids Here we list the uuids of the nodes used in the plots that are presented in the paper. | uuid | description | |----------------------------------------|-------------| | `e73cf9f5-c6a1-47f7-ae03-46ea56dec679` | Fig. 1: normal state DOS for 3QL Bi2Te3 / 6 Nb(111) | | `c8e3ff12-72c0-4247-ae58-ebaa2eebff19` | Fig. 1: normal state band structure for 3QL Bi2Te3 / 6 Nb(111) | | `9cd521f6-7590-44dd-9a82-7d858d0fc9d7` | Fig. 2: BdG DOS for 2QL Bi2Te3 / 6 Nb(111) for E<=EF | | `1408e65d-689c-445e-a02f-28c1e64da86f` | Fig. 2: BdG DOS for 2QL Bi2Te3 / 6 Nb(111) for E>=EF | | `32a02fa5-af01-490c-acfe-c47f040ad580` | Fig. 3: overview BdG band structure for 2QL Bi2Te3 / 6 Nb(111) | | `099246dc-619c-42cc-98e4-51b2c8f84936` | Fig. 3: first zoom BdG band structure for 2QL Bi2Te3 / 6 Nb(111) | | `3065da71-0d3c-4dea-8540-b00920638693` | Fig. 3: second zoom BdG band structure for 2QL Bi2Te3 / 6 Nb(111) | | `f0fac909-908a-4211-8643-18c8d9539548` | Fig. 4: BdG self-consistency of 10QL Bi2Te3 / 6 Nb(111) | | `ea55ec78-fe21-4516-9527-c2d0409ac144` | Fig. 4: normal state band structure of 10QL Bi2Te3 / 6 Nb(111) | | `7331f552-7a53-49a9-a19a-f8605fc61189` | Fig. 6: BdG band structure of 10QL Bi2Te3 / 6 Nb(111) | | `2874c0d3-50aa-463a-bed3-0f0e286c5101` | Fig. 6: BdG band structure of 10QL Bi2Te3 / 6 Nb(111) with EF shifted into VB| | `f5d86d48-ac86-42e7-b438-1b680b1326f7` | Fig. 6: BdG band structure of 10QL Bi2Te3 / 6 Nb(111) with EF shifted into CB | | `f0fac909-908a-4211-8643-18c8d9539548` | Fig. 7: BdG self-consistency of 10QL Bi2Te3 / 6 Nb(111) | | `b6d08519-7b26-4af5-ab63-1eeca2087561` | Fig. 7: BdG self-consistency of 10QL Bi2Te3 / 6 Nb(111) with EF shifted into VB | | `34042d16-c79d-4fc8-81c7-19477f2b3e5b` | Fig. 7: BdG self-consistency of 10QL Bi2Te3 / 6 Nb(111) with EF shifted into CB | | `7331f552-7a53-49a9-a19a-f8605fc61189` | Sup. Fig. 1: BdG band structure of 10QL Bi2Te3 / 6 Nb(111) |