materialscloud:2025.15
Published January 22, 2025 | Version v1
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One dimensional edge localized YSR states in CrCl₃ on NbSe₂

Creators

  • 1. Condensed Matter and Interfaces, Debye Institute for Nanomaterials Science, Utrecht University, The Netherlands

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Description

Magnet/superconductor hybrid systems have been put forward as a platform for realizing topological superconductivity. We investigated the heterostructure of ferromagnetic monolayer CrCl₃ and superconducting NbSe₂. Using low-temperature scanning tunneling microscopy, we observe topologically trivial Yu-Shiba-Rusinov (YSR) states localized at the edge of CrCl₃ islands. DFT simulations reveal that the Cr atoms at the edge have an enhanced d-orbital DOS close to the Fermi energy. This leads to an exchange coupling between these atoms and the substrate that rationalizes the edge-localization of the YSR states. This dataset contains the first-principles calculations performed on a nanoribbon of CrCl₃ on NbSe₂ and the associated notebooks used to generate figures from this data.

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References

Journal reference (Paper where this dataset is discussed)
J.P. Cuperus, A.H. Kole, A.R. Botello-Méndez, Z. Zanolli, D. Vanmaekelbergh, I. Swart, npj Quantum Materials 10, 51 (2025), doi: 10.1038/s41535-025-00759-2

Journal reference (Paper where the SIESTA method is introduced)
José M Soler, Emilio Artacho, Julian D Gale, Alberto García, Javier Junquera, Pablo Ordejón, Daniel Sánchez-Portal, J. Phys.: Condens. Matter 14, 2745-2779 (2002), doi: 10.1088/0953-8984/14/11/302

Journal reference (Reference for SIESTA code and the AiiDA-Siesta plugin)
Alberto García, Nick Papior, Arsalan Akhtar, Emilio Artacho, Volker Blum, Emanuele Bosoni, Pedro Brandimarte, Mads Brandbyge, J. I. Cerdá, Fabiano Corsetti, Ramón Cuadrado, Vladimir Dikan, Jaime Ferrer, Julian Gale, Pablo García-Fernández, V. M. García-Suárez, Sandra García, Georg Huhs, Sergio Illera, Richard Korytár, Peter Koval, Irina Lebedeva, Lin Lin, Pablo López-Tarifa, Sara G. Mayo, Stephan Mohr, Pablo Ordejón, Andrei Postnikov, Yann Pouillon, Miguel Pruneda, Roberto Robles, Daniel Sánchez-Portal, Jose M. Soler, Rafi Ullah, Victor Wen-zhe Yu, Javier Junquera, J. Chem. Phys. 152, 204108 (2020), doi: 10.1063/5.0005077

Software (The SIESTA code used for Density Functional Theory calculations)
The SIESTA code

Journal reference (Paper in which the TB2J method is introduced which was used to compute the exchange interactions in the paper)
Xu He, Nicole Helbig, Matthieu J. Verstraete, Eric Bousquet, Computer Physics Communications 264, 107938 (2021), doi: 10.1016/j.cpc.2021.107938

Software
The TB2J python package

Software
The AiiDA-Siesta plugin

Software (The sisl package used to postprocess the data)
Nick Papior, sisl: v0.15.2 (2024), doi: 10.5281/zenodo.597181

Software (AiiDA plugin that makes running shell commands easy)
Sebastiaan P. Huber, aiida-shell

Journal reference (Paper describing the NumPy package)
Charles R. Harris, K. Jarrod Millman, Stéfan J. van der Walt et al., Nature 585, 357-362 (2020), doi: 10.1038/s41586-020-2649-2

Journal reference (Paper describing the matplotlib package)
J. D. Hunter, Computing in Science & Engineering 9, 90-95 (2007), doi: 10.1109/MCSE.2007.55