materialscloud:2024.143
Published September 26, 2024 | Version v1
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Density functional Bogoliubov-de Gennes theory for superconductors implemented in the SIESTA code

Creators

  • 1. Chemistry Department, Debye Institute for Nanomaterials Science and ETSF, Condensed Matter and Interfaces, Utrecht University, PO Box 80.000, 3508 TA Utrecht, The Netherlands
  • 2. Catalan Institute of Nanoscience and Nanotechnology - ICN2 (CSIC and BIST), Campus UAB, Bellaterra, 08193 Barcelona, Spain

* Contact person

Description

We present SIESTA-BdG, an implementation of the simultaneous solution of the Bogoliubov-de Gennes (BdG) and Density Functional Theory (DFT) problem in SIESTA, a first-principles method and code for material simulations which uses pseudopotentials and a localized basis set. This unified approach describes both conventional and unconventional superconducting states, and enables a description of inhomogeneous superconductors and heterostructures. We demonstrate the validity, accuracy, and efficiency of SIESTA-BdG by computing physically relevant quantities (superconducting charge density, band structure, superconducting gap features, density of states) for conventional singlet (Nb, Pb) and unconventional (FeSe) superconductors. We find excellent agreement with experiments and results obtained within the KKR-BdG computational framework. SIESTA-BdG forms the basis for modelling quantum transport in superconducting devices and including - in an approximate fashion - the superconducting DFT potential of Oliveira, Gross, and Kohn. This dataset contains the calculations performed on bulk Nb and the associated notebooks used to generate figures from this data.

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References

Preprint (Preprint where the SIESTA-BdG method is introduced and where this dataset is discussed)
R. Reho, N. Wittemeier, A. H. Kole, P. Ordejón, Z. Zanolli, arXiv:2406.02022 [cond-mat.supr-con] (2024), doi: 10.48550/arXiv.2406.02022

Journal reference (Paper where the SIESTA-BdG method is introduced and where this dataset is discussed)
R. Reho, N. Wittemeier, A. H. Kole, P. Ordejón, Z. Zanolli, Physical Review B 110, 134505 (2024), doi: 10.1103/PhysRevB.110.134505

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 (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)

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

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)

Software (The SIESTA code used for Density Functional Theory calculations in the normal and superconducting state)
The SIESTA code

Software (The AiiDA-Siesta plugin)
The AiiDA-Siesta plugin

Software (The sisl package used to postprocess the data)
Nick Papior, Pol Febrer, Thomas Frederiksen, Nils Wittemeier, Arnold Kole. (2023). zerothi/sisl: v0.13.0 (v0.13.0), doi: 10.5281/zenodo.7567793

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