Other contributions 2023

Contribution to a conference proceedings Rüßmann, P. (Corresponding author)FZJ* ; Antognini Silva, D.FZJ* ; Hemmati, M.FZJ* ; Klepetsanis, I.FZJ* ; Trauzettel, B. ; Mavropoulos, P. ; Blügel, S.FZJ* ; Wegrowe, J.-E. (Editor) ; Razeghi, M. (Editor) ; Friedman, J. S. (Editor)
Density-functional description of materials for topological qubits and superconducting spintronics
2023Spintronics XVI, San DiegoSan Diego, United States, 20 Aug 2023 - 25 Aug 20232023-08-202023-08-25 SPIE 126560S (2023) [10.1117/12.2678145]2023 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Lecture (Invited) Go, D.FZJ*
Promoting Orbital Angular Momentum in Non-Equilibrium
2023Lecture at ICMAB-CSIC School on Orbital Current 2023 (Barcelona, Spain), 30 Nov 2023 - 1 Dec 20232023-11-302023-12-01 BibTeX | EndNote: XML, Text | RIS

Dataset Bosoni, E. ; Beal, L. ; Bercx, M. ; Blaha, P. ; Blügel, S.FZJ* ; Broeder, J.FZJ* ; Callsen, M. ; Cottenier, S. ; Degomme, A. ; Dikan, V. ; Eimre, K. ; Flage-Larsen, E. ; Fornari, M. ; Garcia, A. ; Genovese, L. ; Giantomassi, M. ; Huber, S. P. ; Janssen, H.FZJ* ; Kastlunger, G. ; Krack, M. ; Kresse, G. ; Kühne, T. D. ; Lejaeghere, K. ; Madsen, G. K. H. ; Marsman, M. ; Marzari, N. ; Michalicek, G.FZJ* ; Mirhosseini, H. ; Müller, T. M. A. ; Petretto, G. ; Pickard, C. J. ; Poncé, S. ; Rignanese, G.-M. ; Rubel, O. ; Ruh, T. ; Sluydts, M. ; Vanpoucke, D. E. P. ; Vijay, S. ; Wolloch, M. ; Wortmann, D.FZJ* ; Yakutovich, A. V. ; Yu, J. ; Zadoks, A. ; Zhu, B. ; Pizzi, G.
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Materials Cloud (2023) [10.24435/MATERIALSCLOUD:S4-3H]2023 BibTeX | EndNote: XML, Text | RIS

Dataset Gao, T. ; Rüßmann, P. (Corresponding author)FZJ* ; Wang, Q. ; Hayashi, H. ; Go, D.FZJ* ; Zhang, S. ; Harumoto, T. ; Tu, R. ; Zhang, L. ; Mokrousov, Y.FZJ* ; Shi, J. ; Ando, K.
DFT calculations of the electronic structure of CoPt in L1₁ and A1 structures
Materials Cloud (2023) [10.24435/materialscloud:vy-yg]2023 BibTeX | EndNote: XML, Text | RIS

Dataset Hilgers, R. (Corresponding author)FZJ* ; Wortmann, D.FZJ* ; Blügel, S.FZJ*
Density of states of full and inverse Heusler magnetic alloys
Materials Cloud (2023) [10.24435/materialscloud:v5-5z]2023 Fulltext BibTeX | EndNote: XML, Text | RIS

Dataset Hilgers, R. (Corresponding author)FZJ* ; Wortmann, D.FZJ* ; Blügel, S.FZJ*
Relaxed thin film structures of one, two, and three magnetic 3d transition metal layers on FCC noble-metal substrates based on FLAPW PBE calculations
Materials Cloud Archive (2023) [10.24435/materialscloud:dk-wq]2023 Fulltext BibTeX | EndNote: XML, Text | RIS

Dataset Janßen, K. ; Rüßmann, P. (Corresponding author)FZJ* ; Liberda, S.FZJ* ; Schleenvoigt, M.FZJ* ; Hou, X.FZJ* ; Jalil, A. R.FZJ* ; Lentz, F.FZJ* ; Trellenkamp, S.FZJ* ; Bennemann, B.FZJ* ; Zimmermann, E. ; Mussler, G.FZJ* ; Schüffelgen, P.FZJ* ; Schneider, C.-M.FZJ* ; Blügel, S.FZJ* ; Grützmacher, D.FZJ* ; Plucinski, L.FZJ* ; Schäpers, T.FZJ*
Single in-situ interface characterization composed of niobium and a selectively grown (Bi1-xSbx)2Te3 topological insulator nanoribbon
Materials Cloud (2023) [10.24435/materialscloud:gt-0r]2023 BibTeX | EndNote: XML, Text | RIS

Dataset Rüßmann, P. (Corresponding author)FZJ* ; Bahari, M. ; Blügel, S.FZJ* ; Trauzettel, B.
Proximity-induced Cooper pairing at low and finite energies in the gold Rashba surface state
Materials Cloud (2023) [10.24435/materialscloud:20-9z]2023 BibTeX | EndNote: XML, Text | RIS

Dataset Rüssmann, P. (Corresponding author)FZJ* ; Wei, X.FZJ* ; Rehman Jalil, A. ; Ando, Y. ; Grützmacher, D.FZJ* ; Blügel, S.FZJ* ; Mayer, J.FZJ*
Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)x from density functional theory
Materials Cloud 2023.99, (2023) [10.24435/MATERIALSCLOUD:4C-F0]2023 BibTeX | EndNote: XML, Text | RIS

Book/Dissertation / PhD Thesis Rost, S. (Corresponding author)FZJ*
Computational study of structural and optical properties of two-dimensional transition-metal dichalcogenides with implanted defects
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Schriften des Forschungszentrums Jülich Reihe Information / Information 92, xviii, 198 (2023)2023 = Dissertation, RWTH Aachen University, 2023 Files Fulltext by OpenAccess repository Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Book/Dissertation / PhD Thesis Shehada, S. (Corresponding author)FZJ*
Ab-initio investigation of the interplay between the hyperfine interaction and complex magnetism at the nanoscale
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Schriften des Forschungszentrums Jülich Reihe Schlüsseltechnologien / Key Technologies 272, ix, xi, 119 (2023) [10.34734/FZJ-2023-03486]2023 = Dissertation, RWTH Aachen University, 2023 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Master Thesis Wang, C. (Corresponding author)FZJ*
First-principles investigation of the topological phase transition in [Bi x Sb (1−x)] 2 [Te y Se (1−y)] 3
110 pages (2023)2023 = Masterarbeit, RWTH Aachen, 2023 BibTeX | EndNote: XML, Text | RIS

Patent Gaudin, G. ; Miron, I. M. ; Yang, H. ; Vatajelu, I. ; Pinna, D.
Improved classification device of the "in materio computing" type
BibTeX | EndNote: XML, Text | RIS

Preprint Aldarawsheh, A. (Corresponding author)FZJ* ; Sallermann, M.FZJ* ; Abusaa, M. ; Lounis, S. (Corresponding author)FZJ*
A spin model for intrinsic antiferromagnetic skyrmions on a triangular lattice
arXiv (2023) [10.48550/ARXIV.2302.14398]2023 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Preprint Fedchenko, O. (Corresponding author) ; Diekmann, F. K. ; Russmann, P.FZJ* ; Kallmayer, M. ; Odenbreit, L. ; Souliou, S. M. ; Frachet, M. ; Winkelmann, A. ; Merz, M. ; Chernov, S. V. ; Vasilyev, D. ; Kutnyakhov, D. ; Tkach, O. ; Lytvynenko, Y. ; Medjanik, K. ; Schlueter, C. ; Gloskovskii, A. ; Peixoto, T. R. F. ; Hoesch, M. ; Tacon, M. L. ; Mokrousov, Y.FZJ* ; Rossnage, K. ; Schönhense, G. ; Elmers, H. -.
Doping-Induced Electronic and Structural Phase Transition in the Bulk Weyl Semimetal Mo1-xWxTe2
arXiv (2023) [10.48550/ARXIV.2310.10593]2023 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Preprint Hilgers, R. (Corresponding author)FZJ* ; Wortmann, D.FZJ* ; Blügel, S.FZJ*
Application of batch learning for boosting high-throughput ab initio success rates and reducing computational effort required using data-driven processes
arXiv (2023) [10.34734/FZJ-2023-04921]2023 OpenAccess Files Fulltext BibTeX | EndNote: XML, Text | RIS

Preprint Hilgers, R. (Corresponding author)FZJ* ; Wortmann, D.FZJ* ; Blügel, S.FZJ*
Machine Learning-based estimation and explainable artificial intelligence-supported interpretation of the critical temperature from magnetic ab initio Heusler alloys data
[10.34734/FZJ-2023-04922] OpenAccess Files Fulltext BibTeX | EndNote: XML, Text | RIS

Preprint Janßen, K. ; Rüßmann, P.FZJ* ; Liberda, S.FZJ* ; Schleenvoigt, M.FZJ* ; Hou, X.FZJ* ; Jalil, A. R.FZJ* ; Lentz, F.FZJ* ; Trellenkamp, S.FZJ* ; Bennemann, B.FZJ* ; Zimmermann, E. ; Mussler, G.FZJ* ; Schüffelgen, P.FZJ* ; Schneider, C.-M.FZJ* ; Blügel, S.FZJ* ; Grützmacher, D.FZJ* ; Plucinski, L.FZJ* ; Schäpers, T. (Corresponding author)FZJ*
Single in situ Interface Characterization Composed of Niobium and a Selectively Grown (Bi$_{1-x}$Sb$_x$)$_2$Te$_3$ Topological Insulator Nanoribbon
arXiv (2023) [10.48550/ARXIV.2312.07325]2023 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Preprint Wang, X. ; Zhu, F. ; Yang, X. ; Meven, M.RWTH*FZJ* ; Mi, X. ; Yi, C. ; Song, J. ; Mueller, T.FZJ* ; Schmidt, W.FZJ* ; Schmalzl, K.FZJ* ; Ressouche, E. ; Xu, J.FZJ* ; He, M. ; Shi, Y. ; Feng, W. ; Mokrousov, Y.FZJ* ; Blügel, S.FZJ* ; Roth, G. ; Su, Y.FZJ*
Flat band-engineered spin-density wave and the emergent multi-$k$ magnetic state in the topological kagome metal Mn$_{3}$Sn
arXiv (2023) [10.48550/ARXIV.2306.04312]2023 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Preprint Wei, X.-K. (Corresponding author) ; Jalil, A. R.FZJ* ; Rüßmann, P. (Corresponding author)FZJ* ; Ando, Y. ; Grützmacher, D.FZJ* ; Blügel, S.FZJ* ; Mayer, J.FZJ*
Atomic diffusion-induced polarization and superconductivity in topological insulator-based heterostructures
arXiv (2023) [10.48550/ARXIV.2311.16590]2023 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Software/Book Rüßmann, P. (Corresponding author)FZJ* ; Ribas Sobreviela, J. ; Sallermann, M.FZJ* ; Hoffmann, M.FZJ* ; Rhiem, F.FZJ* ; Blügel, S.FZJ*
JuDFTteam/aiida-spirit: Version 0.2.1
JuDFTteam/aiida-spirit (2023) [10.5281/ZENODO.8070769]2023 Fulltext BibTeX | EndNote: XML, Text | RIS

Software Hilgers, R. (Corresponding author)FZJ* ; Wortmann, D.FZJ* ; Blügel, S.FZJ*
Workflow, data processing, data analysis and predictive ML scripts used for DFT-integrated machine learning methodology in combination with the FLAPW code FLEUR
Files Fulltext BibTeX | EndNote: XML, Text | RIS

Software Hilgers, R. (Corresponding author)FZJ* ; Wortmann, D.FZJ* ; Blügel, S.FZJ*
Code collection for machine learning assisted materials screening in the search for novel half-metallic Heusler alloys
Fulltext BibTeX | EndNote: XML, Text | RIS

Software Hoffmann, M.FZJ* ; Beida, W.FZJ* ; Ohs, N. ; Blügel, S.FZJ*
Maple scripts for the calculation of Hubbard matrices and their subsequent downfolding by Loewdin's partitioning
[10.5281/ZENODO.8060563] BibTeX | EndNote: XML, Text | RIS

Software Müller, G. P. ; Sallermann, M.FZJ* ; Mavros, S. ; Rhiem, F.FZJ* ; Schürhoff, D. ; Hoffmann, M.FZJ* ; Meyer, I.FZJ* ; Disselkamp, C. ; Redies, M. ; Buhl, P. ; Suckert, J. R. ; Ivanov, A. V. ; Kiselev, N. S.FZJ* ; Jónsson, H. ; Blügel, S.FZJ*
spirit-code/spirit: New Desktop GUI, update to C++14
[10.5281/ZENODO.7746552] BibTeX | EndNote: XML, Text | RIS

Software Wasmer, J. (Corresponding author)FZJ* ; Kovacik, R.FZJ* ; Rüssmann, P.FZJ*
JuDFTteam/aiida-jutools
[10.5281/ZENODO.10429636] Fulltext BibTeX | EndNote: XML, Text | RIS

Software Wortmann, D. (Corresponding author)FZJ* ; Michalicek, G. (Corresponding author)FZJ* ; Baadji, N. ; Betzinger, M. ; Bihlmayer, G.FZJ* ; Bröder, J.FZJ* ; Burnus, T.FZJ* ; Enkovaara, J. ; Freimuth, F.FZJ* ; Friedrich, C.FZJ* ; Gerhorst, C.-R.FZJ* ; Granberg Cauchi, S.FZJ* ; Grytsiuk, U.FZJ* ; Hanke, A. ; Hanke, J.-P. ; Heide, M. ; Heinze, S. ; Hilgers, R.FZJ* ; Janssen, H.FZJ* ; Klüppelberg, D. A. ; Kovacik, R.FZJ* ; Kurz, P. ; Lezaic, M.FZJ* ; Madsen, G. K. H. ; Mokrousov, Y.FZJ* ; Neukirchen, A.FZJ* ; Redies, M. ; Rost, S. ; Schlipf, M. ; Schindlmayr, A. ; Winkelmann, M.FZJ* ; Blügel, S.FZJ*
FLEUR
[10.5281/ZENODO.7891361] BibTeX | EndNote: XML, Text | RIS

Website Wasmer, J. (Corresponding author)FZJ* ; Evans, M. (Contributor) ; Blaiszik, B. (Contributor) ; Riebesell, J.
Best of Atomistic Machine Learning
[10.5281/ZENODO.10430261] Fulltext BibTeX | EndNote: XML, Text | RIS

Last Modified: 03.01.2023