Peter Grünberg Institute – Quantum Theory of Materials (PGI-1)

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1 to 10 of 19 Results

Replication Data for Implementation and application of a DFT+U+V approach within the all-electron FLAPW method Apr 1, 2026 Beida, Wejdan; Gustav Bihlmayer; Christoph Friedrich; Gregor Michalicek; Daniel Wortmann; Stefan Blügel, 2026, "Replication Data for Implementation and application of a DFT+U+V approach within the all-electron FLAPW method", https://doi.org/10.26165/JUELICH-DATA/WBIQAE, Jülich DATA, V1 This shared data contains the data generated and analyzed for the results presented in the manuscript. The data are organized according to the structure of the Results section of the paper. The repository is divided into four subdirectories, where each subdirectory corresponds to...
Replication Data for: Rare-earth atoms on Nb(110) as a platform to engineer topological superconductivity Dec 9, 2024 Antognini Silva, David; Wang, Yu; Atodiresei, Nicolae; Friedrich, Felix; Blügel, Stefan; Bode, Matthias; Rüßmann, Philipp; Odobesko, Artem, 2024, "Replication Data for: Rare-earth atoms on Nb(110) as a platform to engineer topological superconductivity", https://doi.org/10.26165/JUELICH-DATA/BSCH6M, Jülich DATA, V1 Our study reveals how Gd adatoms and dimers on a superconducting Nb(110) surface induce Yu-Shiba-Rusinov (YSR) states, offering valuable insights into magnetic interactions of rare-earth atoms on superconducting surfaces. By engineering Gd dimers along the [1-10] and [001] direct...
Replication Data for: Engineering epitaxial interfaces for topological insulator – superconductor hybrid devices with Al electrodes Oct 28, 2024 Jalil, Abdur Rehman; Schmitt, Tobias, W.; Rüßmann, Philipp; Wei, Xian-Kui; Frohn, Benedikt; Schleenvoigt, Michael; Wittl, Wilhelm; Hou, Xiao; Schmidt, Anne; Underwood, Kaycee; Bihlmayer, Gustav; Luysberg, Martina; Mayer, Joachim; Blügel, Stefan; Grützmacher, Detlev; Schüffelgen, Peter, 2024, "Replication Data for: Engineering epitaxial interfaces for topological insulator – superconductor hybrid devices with Al electrodes", https://doi.org/10.26165/JUELICH-DATA/XJICAR, Jülich DATA, V1 Proximity-induced superconductivity in hybrid devices of topological insulators and superconductors offers a promising platform for the pursuit of elusive topological superconductivity and its anticipated applications, such as fault-tolerant quantum computing. To study and harnes...
Replication Data for: High-throughput magnetic co-doping and design of exchange interactions in topological insulators Sep 24, 2024 Mozumder, Rubel; Wasmer, Johannes; Antognini Silva, David; Blügel, Stefan; Rüßmann, Philipp, 2024, "Replication Data for: High-throughput magnetic co-doping and design of exchange interactions in topological insulators", https://doi.org/10.26165/JUELICH-DATA/MGIRGG, Jülich DATA, V2 Using high-throughput automation of ab-initio impurity-embedding simulations we created a database of 3d and 4d transition metal defects embedded into the prototypical topological insulators (TIs) Bi₂Te₃ and Bi₂Se₃. We simulate both single impurities as well as impurity dimers at...
Replication Data for: Low-energy modeling of three-dimensional topological insulator nanostructures Jul 5, 2024 Zsurka, Eduárd; Wang, Cheng; Legendre, Julian; Di Miceli, Daniele; Serra, Llorenç; Grützmacher, Detlev; Schmidt, Thomas L.; Rüßmann, Philipp; Moors, Kristof, 2024, "Replication Data for: Low-energy modeling of three-dimensional topological insulator nanostructures", https://doi.org/10.26165/JUELICH-DATA/EDREBI, Jülich DATA, V1 We develop an accurate nanoelectronic modeling approach for realistic three-dimensional topological insulator nanostructures and investigate their low-energy surface-state spectrum. Starting from the commonly considered four-band k·p bulk model Hamiltonian for the Bi₂Se₃ family o...
Replication Data for: Doping-Induced Electronic and Structural Phase Transition in the Bulk Weyl semimetal Mo1-xWxTe2 Jul 4, 2024 O. Fedchenko; F. K. Diekmann; Rüßmann, Philipp; M. Kallmayer; L. Odenbreit; S. M. Souliou; M. Frachet; A. Winkelmann; M. Merz; S. Chernov; D. Vasilyev; D. Kutnyakhov; O. Tkach; Ya. Lytvynenko; K. Medjanik; C. Schlueter; A. Gloskovskii; T. R. F. Peixoto; M. Hoesch; M. Le Tacon; Y. Mokrousov; K. Roßnagel; G. Schönhense; H.-J. Elmers, 2024, "Replication Data for: Doping-Induced Electronic and Structural Phase Transition in the Bulk Weyl semimetal Mo1-xWxTe2", https://doi.org/10.26165/JUELICH-DATA/VIPMIY, Jülich DATA, V1 A comprehensive study of the electronic and structural phase transition from 1T` to Td in the bulk Weyl semimetal Mo1-xWxTe2 at different doping concentrations has been carried out using time-of-flight momentum microscopy (including circular and linear dichroism), X-ray photoelec...
Replication Data for: Single in-situ interface characterization composed of niobium and a selectively grown (Bi1-xSbx)2Te3 topological insulator nanoribbon Apr 30, 2024 Janßen, Kevin; Rüßmann, Philipp; Liberda, Sergej; Schleenvoigt, Michael; Hou, Xiao; Jalil, Abdur Rehman; Lentz, Florian; Trellenkamp, Stefan; Bennemann, Benjamin; Zimmermann, Erik; Mussler, Gregor; Schüffelgen, Peter; Schneider, Claus-Michael; Blügel, Stefan; Grützmacher, Detlev; Plucinski, Lukasz; Schäpers, Thomas, 2024, "Replication Data for: Single in-situ interface characterization composed of niobium and a selectively grown (Bi1-xSbx)2Te3 topological insulator nanoribbon", https://doi.org/10.26165/JUELICH-DATA/47PXBG, Jülich DATA, V1 With increasing interest in Majorana physics for possible quantum bit applications, a large interest has been developed to understand the properties of the interface between a s-type superconductor and a topological insulator. Up to this point the interface analysis was mainly fo...
Replication Data for: DFT calculations of the electronic structure of CoPt in L1₁ and A1 structures Apr 30, 2024 Gao, Tenghua; Rüßmann, Philipp; Wang, Qianwen; Hayashi, Hiroki; Go, Dongwook; Zhang, Song; Harumoto, Takashi; Tu, Rong; Zhang, Lianmeng; Mokrousov, Yuriy; Shi, Ji; Ando, Kazuya, 2024, "Replication Data for: DFT calculations of the electronic structure of CoPt in L1₁ and A1 structures", https://doi.org/10.26165/JUELICH-DATA/RKWFJ7, Jülich DATA, V1 Spintronics applications for high-density non-volatile memories require simultaneous optimization of the perpendicular magnetic anisotropy (PMA) and current-induced magnetization switching. These properties determine, respectively, the thermal stability of a ferromagnetic memory...
JuDFTteam/JuKKR: v3.6 Apr 30, 2024 Rüßmann, Philipp; Antognini Silva, David; Géranton, Guillaume; Bauer, David. S. G.; Baumeister, Paul F.; Bornemann, Marcel; Bouaziz, Juba; Brinker, Sascha; Chico, Jonathan; Dederichs, Peter H.; Drittler, Bernhard H.; Dos Santos, Flaviano; dos Santos Dias, Manuel; Essing, Nicolas; Klepetsanis, Ilias; Kosma, Adamantia; Long, Nguyen H.; Lounis, Samir; Mavropoulos, Phivos; Mendive Tapia, Eduardo; Oran, Cem; Papanikolaou, Nikos; Rabel, Elias; Schweflinghaus, Benedikt; Stefanou, Nikolaos; Thiess, Alexander R.; Zeller, Rudolf; Zimmermann, Bernd; Blügel, Stefan, 2024, "JuDFTteam/JuKKR: v3.6", https://doi.org/10.26165/JUELICH-DATA/CEPFOY, Jülich DATA, V1 The Jülich KKR codes containing: voronoi construction, bulk crystals and interfaces, impurities, magnetic susceptibilities, Fermi surface, impurity scattering, Boltzmann transport
Replication Data for: Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)x from density functional theory Apr 30, 2024 Rüßmann, Philipp; Wei, Xian-Kui; Jalil, Abdur Rehman; Ando, Yoichi; Grützmacher, Detlev; Blügel, Stefan; Mayer, Joachim, 2024, "Replication Data for: Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)x from density functional theory", https://doi.org/10.26165/JUELICH-DATA/AOGBSS, Jülich DATA, V1 Materials that can host Majorana zero modes gained a lot of attention in recent years due to the possibility to engineer topologically protected quantum computing platforms. Promising candidates are heterostructures of topological insulators and superconductors. Here we present d...

Replication Data for Implementation and application of a DFT+U+V approach within the all-electron FLAPW method

Apr 1, 2026

Beida, Wejdan; Gustav Bihlmayer; Christoph Friedrich; Gregor Michalicek; Daniel Wortmann; Stefan Blügel, 2026, "Replication Data for Implementation and application of a DFT+U+V approach within the all-electron FLAPW method", https://doi.org/10.26165/JUELICH-DATA/WBIQAE, Jülich DATA, V1

This shared data contains the data generated and analyzed for the results presented in the manuscript. The data are organized according to the structure of the Results section of the paper. The repository is divided into four subdirectories, where each subdirectory corresponds to...

Replication Data for: Rare-earth atoms on Nb(110) as a platform to engineer topological superconductivity

Dec 9, 2024

Antognini Silva, David; Wang, Yu; Atodiresei, Nicolae; Friedrich, Felix; Blügel, Stefan; Bode, Matthias; Rüßmann, Philipp; Odobesko, Artem, 2024, "Replication Data for: Rare-earth atoms on Nb(110) as a platform to engineer topological superconductivity", https://doi.org/10.26165/JUELICH-DATA/BSCH6M, Jülich DATA, V1

Our study reveals how Gd adatoms and dimers on a superconducting Nb(110) surface induce Yu-Shiba-Rusinov (YSR) states, offering valuable insights into magnetic interactions of rare-earth atoms on superconducting surfaces. By engineering Gd dimers along the [1-10] and [001] direct...

Replication Data for: Engineering epitaxial interfaces for topological insulator – superconductor hybrid devices with Al electrodes

Oct 28, 2024

Jalil, Abdur Rehman; Schmitt, Tobias, W.; Rüßmann, Philipp; Wei, Xian-Kui; Frohn, Benedikt; Schleenvoigt, Michael; Wittl, Wilhelm; Hou, Xiao; Schmidt, Anne; Underwood, Kaycee; Bihlmayer, Gustav; Luysberg, Martina; Mayer, Joachim; Blügel, Stefan; Grützmacher, Detlev; Schüffelgen, Peter, 2024, "Replication Data for: Engineering epitaxial interfaces for topological insulator – superconductor hybrid devices with Al electrodes", https://doi.org/10.26165/JUELICH-DATA/XJICAR, Jülich DATA, V1

Proximity-induced superconductivity in hybrid devices of topological insulators and superconductors offers a promising platform for the pursuit of elusive topological superconductivity and its anticipated applications, such as fault-tolerant quantum computing. To study and harnes...

Replication Data for: High-throughput magnetic co-doping and design of exchange interactions in topological insulators

Sep 24, 2024

Mozumder, Rubel; Wasmer, Johannes; Antognini Silva, David; Blügel, Stefan; Rüßmann, Philipp, 2024, "Replication Data for: High-throughput magnetic co-doping and design of exchange interactions in topological insulators", https://doi.org/10.26165/JUELICH-DATA/MGIRGG, Jülich DATA, V2

Using high-throughput automation of ab-initio impurity-embedding simulations we created a database of 3d and 4d transition metal defects embedded into the prototypical topological insulators (TIs) Bi₂Te₃ and Bi₂Se₃. We simulate both single impurities as well as impurity dimers at...

Replication Data for: Low-energy modeling of three-dimensional topological insulator nanostructures

Jul 5, 2024

Zsurka, Eduárd; Wang, Cheng; Legendre, Julian; Di Miceli, Daniele; Serra, Llorenç; Grützmacher, Detlev; Schmidt, Thomas L.; Rüßmann, Philipp; Moors, Kristof, 2024, "Replication Data for: Low-energy modeling of three-dimensional topological insulator nanostructures", https://doi.org/10.26165/JUELICH-DATA/EDREBI, Jülich DATA, V1

We develop an accurate nanoelectronic modeling approach for realistic three-dimensional topological insulator nanostructures and investigate their low-energy surface-state spectrum. Starting from the commonly considered four-band k·p bulk model Hamiltonian for the Bi₂Se₃ family o...

Replication Data for: Doping-Induced Electronic and Structural Phase Transition in the Bulk Weyl semimetal Mo1-xWxTe2

Jul 4, 2024

O. Fedchenko; F. K. Diekmann; Rüßmann, Philipp; M. Kallmayer; L. Odenbreit; S. M. Souliou; M. Frachet; A. Winkelmann; M. Merz; S. Chernov; D. Vasilyev; D. Kutnyakhov; O. Tkach; Ya. Lytvynenko; K. Medjanik; C. Schlueter; A. Gloskovskii; T. R. F. Peixoto; M. Hoesch; M. Le Tacon; Y. Mokrousov; K. Roßnagel; G. Schönhense; H.-J. Elmers, 2024, "Replication Data for: Doping-Induced Electronic and Structural Phase Transition in the Bulk Weyl semimetal Mo1-xWxTe2", https://doi.org/10.26165/JUELICH-DATA/VIPMIY, Jülich DATA, V1

A comprehensive study of the electronic and structural phase transition from 1T` to Td in the bulk Weyl semimetal Mo1-xWxTe2 at different doping concentrations has been carried out using time-of-flight momentum microscopy (including circular and linear dichroism), X-ray photoelec...

Replication Data for: Single in-situ interface characterization composed of niobium and a selectively grown (Bi1-xSbx)2Te3 topological insulator nanoribbon

Apr 30, 2024

Janßen, Kevin; Rüßmann, Philipp; Liberda, Sergej; Schleenvoigt, Michael; Hou, Xiao; Jalil, Abdur Rehman; Lentz, Florian; Trellenkamp, Stefan; Bennemann, Benjamin; Zimmermann, Erik; Mussler, Gregor; Schüffelgen, Peter; Schneider, Claus-Michael; Blügel, Stefan; Grützmacher, Detlev; Plucinski, Lukasz; Schäpers, Thomas, 2024, "Replication Data for: Single in-situ interface characterization composed of niobium and a selectively grown (Bi1-xSbx)2Te3 topological insulator nanoribbon", https://doi.org/10.26165/JUELICH-DATA/47PXBG, Jülich DATA, V1

With increasing interest in Majorana physics for possible quantum bit applications, a large interest has been developed to understand the properties of the interface between a s-type superconductor and a topological insulator. Up to this point the interface analysis was mainly fo...

Replication Data for: DFT calculations of the electronic structure of CoPt in L1₁ and A1 structures

Apr 30, 2024

Gao, Tenghua; Rüßmann, Philipp; Wang, Qianwen; Hayashi, Hiroki; Go, Dongwook; Zhang, Song; Harumoto, Takashi; Tu, Rong; Zhang, Lianmeng; Mokrousov, Yuriy; Shi, Ji; Ando, Kazuya, 2024, "Replication Data for: DFT calculations of the electronic structure of CoPt in L1₁ and A1 structures", https://doi.org/10.26165/JUELICH-DATA/RKWFJ7, Jülich DATA, V1

Spintronics applications for high-density non-volatile memories require simultaneous optimization of the perpendicular magnetic anisotropy (PMA) and current-induced magnetization switching. These properties determine, respectively, the thermal stability of a ferromagnetic memory...

JuDFTteam/JuKKR: v3.6

Apr 30, 2024

Rüßmann, Philipp; Antognini Silva, David; Géranton, Guillaume; Bauer, David. S. G.; Baumeister, Paul F.; Bornemann, Marcel; Bouaziz, Juba; Brinker, Sascha; Chico, Jonathan; Dederichs, Peter H.; Drittler, Bernhard H.; Dos Santos, Flaviano; dos Santos Dias, Manuel; Essing, Nicolas; Klepetsanis, Ilias; Kosma, Adamantia; Long, Nguyen H.; Lounis, Samir; Mavropoulos, Phivos; Mendive Tapia, Eduardo; Oran, Cem; Papanikolaou, Nikos; Rabel, Elias; Schweflinghaus, Benedikt; Stefanou, Nikolaos; Thiess, Alexander R.; Zeller, Rudolf; Zimmermann, Bernd; Blügel, Stefan, 2024, "JuDFTteam/JuKKR: v3.6", https://doi.org/10.26165/JUELICH-DATA/CEPFOY, Jülich DATA, V1

The Jülich KKR codes containing: voronoi construction, bulk crystals and interfaces, impurities, magnetic susceptibilities, Fermi surface, impurity scattering, Boltzmann transport

Replication Data for: Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)x from density functional theory

Apr 30, 2024

Rüßmann, Philipp; Wei, Xian-Kui; Jalil, Abdur Rehman; Ando, Yoichi; Grützmacher, Detlev; Blügel, Stefan; Mayer, Joachim, 2024, "Replication Data for: Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)x from density functional theory", https://doi.org/10.26165/JUELICH-DATA/AOGBSS, Jülich DATA, V1

Materials that can host Majorana zero modes gained a lot of attention in recent years due to the possibility to engineer topologically protected quantum computing platforms. Promising candidates are heterostructures of topological insulators and superconductors. Here we present d...

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