DFT calculations for Bi2Te3, Sb2Te3 and Bi2Se3 topological insulators and k.p low energy modelling

This dataset contains the DFT data and a k.p low-energy model fit.

Overview over files in this dataset

| Name | Description | | ---------------------------- | --------------------------------------------- | | requirements_DFT_AiiDA.txt | Python environment used in DFT part | | DFT_plots_paper.ipynb | Plotting scripts for DFT part | | export_DFT.aiida | AiiDA export file for DFT data | | fit_ab_initio.zip | Archive containing the fits to ab-initio data |

DFT data

Python and AiiDA environment used in DFT data generation

Python environment

$ python --version
Python 3.8.10

See requirements_DFT_AiiDA.txt for details on python environment used in DFT_plots_paper.ipynb.

AiiDA version

$ verdi status
 ✔ version:     AiiDA v2.3.0
 ✔ config:      ...
 ✔ profile:     default
 ✔ storage:     Storage for 'default' [open] @ ...
 ✔ rabbitmq:    Connected to RabbitMQ v3.8.2 as amqp://guest:guest@127.0.0.1:5672?heartbeat=600
 ✔ daemon:      Daemon is running with PID 4338

List of Node uuids of DFT calculations in AiiDA export file

| Name | uuid | | ---------------------- | ------------------------------------ | | Bi2Te3, overview | 30e92202-1754-403d-b835-a8ca9d961339 | | Bi2Te3, kz-integration | 9b1ba707-23a4-48fc-9031-d51b9f3fe043 | | Bi2Se3, overview | 8306bc3c-5173-4a9f-ad88-3aad5eb6fa5b | | Bi2Se3, kz-integration | 4b43c4e0-82b7-41b0-a692-af1a54ea34a9 | | Sb2Te3, overview | 6154fcaa-f12b-47cb-8af4-7abaa4536d1d | | Sb2Te3, kz-integration | 806189e1-6998-46fb-bf57-415648e783ee |

Model Fitting

The archive fit_ab_initio.zip contains the k.p model Hamiltonian fits to ab-initio data. It contains the exported data used in the fits, the generated figures discussed in the paper and the python code used in the fitting procedure.