Abstract
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 modeling quantum transport in superconducting devices and including - in an approximate fashion - the superconducting DFT potential of Oliveira, Gross, and Kohn.
| Original language | English |
|---|---|
| Article number | 134505 |
| Number of pages | 19 |
| Journal | Physical Review B |
| Volume | 110 |
| Issue number | 13 |
| DOIs | |
| Publication status | Published - 1 Oct 2024 |
Bibliographical note
Publisher Copyright:© 2024 American Physical Society.
Funding
The authors acknowledge the fruitful discussion with Philipp Rue ss mann and Andres R. Botello-Mendez, Miguel Pruneda, and Gabor Csire, Antonio Sanna, Herve Ness, and Enrico Perfetto. Z.Z. acknowledges the research program Materials for the Quantum Age (QuMat) for financial sup-port. This program (Registration No 024.005.006) is part of the Gravitation program financed by the Dutch Ministry of Education, Culture and Science (OCW) . R.R. and A.K. acknowledge financial support from Sector Plan Pro-gram 2019-2023. This work was sponsored by NWO-Domain Science for the use of supercomputer facilities. We also ac-knowledge that the results of this research have been achieved using the Tier-0 PRACE Research Infrastructure resource Discoverer based in Sofia, Bulgaria (OptoSpin project id. 2020225411) . This project has received funding from the European Union's Horizon Europe research and innovation program under Grant Agreement No. 101130384 (QUON-DENSATE) . P.O. and N.W. acknowledge support from the EU MaX CoE (Grant No. 101093374) and Grants No. PCI2022-134972-2 and No. PID2022-139776NB-C62 funded by the Spanish MCIN/AEI/10.13039/501100011033/AEI/10.13039/501100011033 and by the ERDF, A way of making Europe. N.W. further ac-knowledges funding from the European Union's Horizon 2020 research and innovation program under the Marie Sklodowska-Curie Grant Agreement No. 754558 (PREBIST-COFUND) . ICN2 is supported by the Severo Ochoa program from Spanish MINECO (Grant No. CEX2021-001214-S) and by Generalitat de Catalunya (CERCA program and Grant No. 2021SGR01519) .
| Funders | Funder number |
|---|---|
| Research program Materials for the Quantum Age (QuMat) | 024.005.006 |
| Dutch Ministry of Education, Culture and Science (OCW) | |
| NWO-Domain Science | 2020225411 |
| European Union | 101130384, 754558 |
| EU MaX CoE | 101093374, PCI2022-134972-2, PID2022-139776NB-C62 |
| Spanish MCIN/AEI | |
| ERDF, A way of making Europe | |
| Severo Ochoa program from Spanish MINECO | CEX2021-001214-S |
| Generalitat de Catalunya (CERCA) | 2021SGR01519 |