Full orbital decomposition of Yu-Shiba-Rusinov states based on first principles
Saunderson, Tom G. (University of Bristol. HH Wills Physics Laboratory)
Annett, James (University of Bristol. HH Wills Physics Laboratory)
Csire, Gabor (Institut Català de Nanociència i Nanotecnologia)
Gradhand, Martin (University of Bristol. HH Wills Physics Laboratory)

Date:	2021
Abstract:	We have implemented the Bogoliubov-de Gennes (BdG) equation in a screened Korringa-Kohn- Rostoker (KKR) method for solving, self-consistently, the superconducting state for 3d crystals including substitutional impurities. In this report we extend this theoretical framework to allow for collinear magnetism and apply it to fcc Pb with 3d magnetic impurities. In the presence of magnetic impurities, there is a pair-breaking effect that results in sup-gap Yu-Shiba-Rusinov (YSR) states which we decompose into contributions from the individual orbital character. We determine the spatial extent of these impurity states, showing how the different orbital character affects the details of the YSR states within the superconducting gap. Our work highlights the importance of the first principles based description which captures the quantitative details making direct comparisons possible with experimental findings.
Grants:	European Commission 824143 European Commission 754510 Agencia Estatal de Investigación PGC2018-096955-B-C43 Ministerio de Economía y Competitividad SEV-2017-0706 Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1506
Rights:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Language:	Anglès
Document:	Prepublicació ; recerca ; Versió de l'autor
Related work:	Saunderson, Tom G. ; Annett, James F. ; Csire, Gábor and Gradhand, Martin. «Full orbital decomposition of Yu-Shiba-Rusinov states based on first principles». Physical review B, Vol. 105, number 1 (Jan. 2022), art. 014424 https://doi.org/10.1103/PhysRevB.105.014424

DOI: 10.48550/arXiv.2107.00237

8 p, 1017.8 KB

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Research literature > UAB research groups literature > Research Centres and Groups (research output) > Experimental sciences > Catalan Institute of Nanoscience and Nanotechnology (ICN2)
Research literature > Preprints