001008878 001__ 1008878
001008878 005__ 20230704203323.0
001008878 0247_ $$2doi$$a10.24435/MATERIALSCLOUD:NQ-HT
001008878 037__ $$aFZJ-2023-02522
001008878 041__ $$aEnglish
001008878 1001_ $$0P:(DE-Juel1)157882$$aRüssmann, Philipp$$b0$$eCorresponding author$$ufzj
001008878 245__ $$aThe JuDiT database of impurities embedded into a topological insulator
001008878 260__ $$bMaterials Cloud$$c2020
001008878 3367_ $$2BibTeX$$aMISC
001008878 3367_ $$0PUB:(DE-HGF)32$$2PUB:(DE-HGF)$$aDataset$$bdataset$$mdataset$$s1688475146_20784
001008878 3367_ $$026$$2EndNote$$aChart or Table
001008878 3367_ $$2DataCite$$aDataset
001008878 3367_ $$2ORCID$$aDATA_SET
001008878 3367_ $$2DINI$$aResearchData
001008878 520__ $$aWe 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
001008878 536__ $$0G:(DE-HGF)POF4-5211$$a5211 - Topological Matter (POF4-521)$$cPOF4-521$$fPOF IV$$x0
001008878 536__ $$0G:(BMBF)390534769$$aEXC 2004:  Matter and Light for Quantum Computing (ML4Q) (390534769)$$c390534769$$x1
001008878 588__ $$aDataset connected to DataCite
001008878 650_7 $$2Other$$adensity functional theory
001008878 650_7 $$2Other$$aKKR
001008878 650_7 $$2Other$$aTopological Insulator
001008878 650_7 $$2Other$$aimpurity
001008878 650_7 $$2Other$$aJuDiT
001008878 650_7 $$2Other$$aQuantum anomalous Hall insulator
001008878 650_7 $$2Other$$aimpurity properties
001008878 650_7 $$2Other$$aimpurities
001008878 650_7 $$2Other$$aimpurity density of states
001008878 650_7 $$2Other$$aaiida-kkr
001008878 650_7 $$2Other$$aML4Q
001008878 650_7 $$2Other$$aVITI
001008878 650_7 $$2Other$$aMaX
001008878 7001_ $$0P:(DE-Juel1)174303$$aBertoldo, Fabian$$b1
001008878 7001_ $$0P:(DE-Juel1)130548$$aBlügel, Stefan$$b2$$ufzj
001008878 773__ $$a10.24435/MATERIALSCLOUD:NQ-HT$$v2020.94
001008878 909CO $$ooai:juser.fz-juelich.de:1008878$$pVDB
001008878 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)157882$$aForschungszentrum Jülich$$b0$$kFZJ
001008878 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)130548$$aForschungszentrum Jülich$$b2$$kFZJ
001008878 9131_ $$0G:(DE-HGF)POF4-521$$1G:(DE-HGF)POF4-520$$2G:(DE-HGF)POF4-500$$3G:(DE-HGF)POF4$$4G:(DE-HGF)POF$$9G:(DE-HGF)POF4-5211$$aDE-HGF$$bKey Technologies$$lNatural, Artificial and Cognitive Information Processing$$vQuantum Materials$$x0
001008878 920__ $$lyes
001008878 9201_ $$0I:(DE-Juel1)IAS-1-20090406$$kIAS-1$$lQuanten-Theorie der Materialien$$x0
001008878 9201_ $$0I:(DE-Juel1)PGI-1-20110106$$kPGI-1$$lQuanten-Theorie der Materialien$$x1
001008878 9201_ $$0I:(DE-82)080012_20140620$$kJARA-HPC$$lJARA - HPC$$x2
001008878 9201_ $$0I:(DE-82)080009_20140620$$kJARA-FIT$$lJARA-FIT$$x3
001008878 980__ $$adataset
001008878 980__ $$aVDB
001008878 980__ $$aI:(DE-Juel1)IAS-1-20090406
001008878 980__ $$aI:(DE-Juel1)PGI-1-20110106
001008878 980__ $$aI:(DE-82)080012_20140620
001008878 980__ $$aI:(DE-82)080009_20140620
001008878 980__ $$aUNRESTRICTED