Skip to main content
Dataverse Creation Restriction – Please note: institutional or project level dataverses have to be created with confirming permissions. See details in guide.
Peter Grünberg Institute – Quantum Theory of Materials (PGI-1 / IAS-1) (Forschungszentrum Jülich)
The JuDiT database of impurities embedded into a topological insulator
Version 1.0
Rüßmann, Philipp; Bertoldo, Fabian; Blügel, Stefan, 2024, "The JuDiT database of impurities embedded into a topological insulator", https://doi.org/10.26165/JUELICH-DATA/AHNGRQ, Jülich DATA, V1
Learn about Data Citation Standards.
Dataset Metrics
0 Downloads
Description
We present JuDiT (Jülich Database of impurities embedded into a Topological insulator) which collects first principles calculation of impurities embedded into the prototypical topological insulator Sb2Te3. The density functional calculations of this work were performed with the JuKKR package [1], which allows to embed translational invariance breaking impurities into a crystalline host system based on the Korringa-Kohn-Rostoker Green function method, and were performed with the AiiDA-KKR package [2]. Our database collects, among others, predicted impurity properties like charge doping introduced by the defects, magnetic moments of the impurities and impurity density of states calculations. We include calculations for the intrinsic Fermi level in the middle of the bulk band gap as well as for shifted Fermi level into valence and conduction band which models different experimental conditions. The impurities were embedded into different layers throughout a 6 quintuple layer thick film which allows to investigate the effect of the topological surface state (localized at the surface) on impurity properties. The JuDiT database allows to uncover chemical trends in impurity properties and can help optimizing the next generation of topological materials.[1] https://jukkr.fz-juelich.de and www.judft.de[2] https://github.com/JuDFTteam/aiida-kkr
Subject Physics
Keyword density-functional theory, KKR, topological insulator, impurity, quantum anomalous Hall insulator, impurity, aiida-KKR, ML4Q
Related Publication Philipp Rüßmann, Fabian Bertoldo, Stefan Blügel, The JuDiT database of impurities embedded into a topological insulator, Materials Cloud Archive 2020.94 (2020) doi: 10.24435/materialscloud:nq-ht
Institute IAS-1; PGI-1
There are no files in this dataset.
Share Dataset

Share this dataset on your favorite social media networks.

Dataset Citations

Citations for this dataset are retrieved from Crossref via DataCite using Make Data Count standards. For more information about dataset metrics, please refer to the User Guide.

Sorry, no citations were found.
Restricted Files Selected

The restricted file(s) selected may not be downloaded because you have not been granted access.

Restricted Files Selected

The restricted file(s) selected may not be downloaded because you have not been granted access.

Click Continue to download the files you have access to download.

Delete Dataset

Are you sure you want to delete this dataset and all of its files? You cannot undelete this dataset.

Delete Draft Version

Are you sure you want to delete this draft version? Files will be reverted to the most recently published version. You cannot undelete this draft.

Unpublished Dataset Private URL

Private URL can only be used with unpublished versions of datasets.

Unpublished Dataset Private URL

Are you sure you want to disable the Private URL? If you have shared the Private URL with others they will no longer be able to use it to access your unpublished dataset.

Delete Files

The file(s) will be deleted after you click on the Delete button.

Files will not be removed from previously published versions of the dataset.

Compute

This dataset contains restricted files you may not compute on because you have not been granted access.

Deaccession Dataset

Are you sure you want to deaccession? The selected version(s) will no longer be viewable by the public.

Deaccession Dataset

Are you sure you want to deaccession this dataset? It will no longer be viewable by the public.

Version Differences Details

Please select two versions to view the differences.

Version Differences Details
 
Version:
Last Updated:
Version:
Last Updated:
Select File(s)

Please select a file or files to be downloaded.

Select File(s)

Please select a file or files for access request.

Select File(s)

Please select a file or files to be deleted.

Select File(s)

Please select unrestricted file(s) to be restricted.

Select File(s)

Please select restricted file(s) to be unrestricted.

Select File(s)

Please select a file or files to be edited.

Select File(s)

Please select a file or files to be edited.

Edit Tags

Select existing file tags or create new tags to describe your files. Each file can have more than one tag.

Request Access

  You need to Log In to request access to this file.


Dataset Terms

Please confirm and/or complete the information needed below in order to continue.

Package File Download

Use the Download URL in a Wget command or a download manager to download this package file. Download via web browser is not recommended. User Guide - Downloading a Dataverse Package via URL

- -
:

https://data.fz-juelich.de/api/access/datafile/

Request Access

Please confirm and/or complete the information needed below in order to request access to files in this dataset.

Compute Batch
Clear Batch
Dataset Dataset Persistent ID
Compute Batch
File Restrictions
Enable access request
Submit for Review

You will not be able to make changes to this dataset while it is in review.

Publish Dataset

Are you sure you want to publish this dataset? Once you do so it must remain published.

Publish Dataset

This dataset cannot be published until Peter Grünberg Institute – Quantum Theory of Materials (PGI-1 / IAS-1) is published. Would you like to publish both right now?

Once you publish this dataset it must remain published.

Publish Dataset

Are you sure you want to republish this dataset?

Select if this is a minor or major version update.

Publish Dataset

This dataset cannot be published until Peter Grünberg Institute – Quantum Theory of Materials (PGI-1 / IAS-1) is published by its administrator.

Publish Dataset

This dataset cannot be published until Peter Grünberg Institute – Quantum Theory of Materials (PGI-1 / IAS-1) and Jülich DATA are published.

Return to Author

Return this dataset to contributor for modification.

Contact Jülich DATA Support

Jülich DATA Support

Please fill this out to prove you are not a robot.

+ =