Microscopic Scattering Approach to In-Gap States: Cr Adatoms on Superconducting β-Bi2Pd

Joseph Sink; Hari Paudyal; Divya Jyoti; Andreas J Heinrich; Deung-Jang Choi; Nicolás Lorente; Michael E Flatté

doi:10.48550/arxiv.2507.08740

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Microscopic Scattering Approach to In-Gap States: Cr Adatoms on Superconducting β-Bi2Pd

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Microscopic Scattering Approach to In-Gap States: Cr Adatoms on Superconducting β-Bi2Pd

Joseph Sink, Hari Paudyal, Divya Jyoti, Andreas J Heinrich, Deung-Jang Choi, Nicolás Lorente and Michael E Flatté

ArXiV.org

Cornell University

07/11/2025

DOI: 10.48550/arxiv.2507.08740

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https://doi.org/10.48550/arxiv.2507.08740View

Preprint (Author's original)This preprint has not been evaluated by subject experts through peer review. Preprints may undergo extensive changes and/or become peer-reviewed journal articles. Open Access

Abstract

We develop a microscopic scattering formalism to describe Yu-Shiba-Rusinov (YSR) states due to a single Cr adatom on the Bi-terminated surface of $β-Bi_2Pd$, by combining ab initio Wannier functions with a real-space Green's function approach in the Bogoliubov-de Gennes formalism. Our framework reproduces key scanning tunneling spectroscopy features, including a single particle-hole asymmetric YSR peak and isotropic dIdV maps around the impurity. Decomposing the YSR states reveals contributions from four nearly degenerate C4v representations, with energy broadening masking their individual signatures. Spin-orbit coupling induces partial spin polarization, while the spatial asymmetry between particle and hole components arises from Cr d-Bi p hybridization. These results highlight the importance of realistic band structures and microscopic modeling for interpreting STM data and provide a foundation for studying impurity chains hosting topological excitations.

Physics - Superconductivity

Details

Title: Subtitle: Microscopic Scattering Approach to In-Gap States: Cr Adatoms on Superconducting β-Bi2Pd
Creators: Joseph Sink - University of Iowa
Hari Paudyal - University of Iowa
Divya Jyoti - Donostia International Physics Center
Andreas J Heinrich - Institute for Basic Science
Deung-Jang Choi - Donostia International Physics Center
Nicolás Lorente - Donostia International Physics Center
Michael E Flatté - University of Iowa
Resource Type: Preprint
Publication Details: ArXiV.org
DOI: 10.48550/arxiv.2507.08740
ISSN: 2331-8422
Publisher: Cornell University; Ithaca, New York
Language: English
Date posted: 07/11/2025
Academic Unit: Electrical and Computer Engineering; Physics and Astronomy
Record Identifier: 9984848118702771

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