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001     1008878
005     20230704203323.0
024 7 _ |a 10.24435/MATERIALSCLOUD:NQ-HT
|2 doi
037 _ _ |a FZJ-2023-02522
041 _ _ |a English
100 1 _ |a Rüssmann, Philipp
|0 P:(DE-Juel1)157882
|b 0
|e Corresponding author
|u fzj
245 _ _ |a The JuDiT database of impurities embedded into a topological insulator
260 _ _ |c 2020
|b Materials Cloud
336 7 _ |a MISC
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336 7 _ |a Dataset
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520 _ _ |a 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
536 _ _ |a 5211 - Topological Matter (POF4-521)
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536 _ _ |a EXC 2004:  Matter and Light for Quantum Computing (ML4Q) (390534769)
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588 _ _ |a Dataset connected to DataCite
650 _ 7 |a density functional theory
|2 Other
650 _ 7 |a KKR
|2 Other
650 _ 7 |a Topological Insulator
|2 Other
650 _ 7 |a impurity
|2 Other
650 _ 7 |a JuDiT
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650 _ 7 |a Quantum anomalous Hall insulator
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650 _ 7 |a impurity properties
|2 Other
650 _ 7 |a impurities
|2 Other
650 _ 7 |a impurity density of states
|2 Other
650 _ 7 |a aiida-kkr
|2 Other
650 _ 7 |a ML4Q
|2 Other
650 _ 7 |a VITI
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650 _ 7 |a MaX
|2 Other
700 1 _ |a Bertoldo, Fabian
|0 P:(DE-Juel1)174303
|b 1
700 1 _ |a Blügel, Stefan
|0 P:(DE-Juel1)130548
|b 2
|u fzj
773 _ _ |a 10.24435/MATERIALSCLOUD:NQ-HT
|v 2020.94
909 C O |o oai:juser.fz-juelich.de:1008878
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910 1 _ |a Forschungszentrum Jülich
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