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Microscopic scattering approach to in-gap states: Cr adatoms on superconducting β−Bi2Pd

Joseph Sink1, Hari Paudyal1, Divya Jyoti2,3, Andreas J. Heinrich4,5, Deung-Jang Choi2,3,6, Nicolás Lorente2,3, and Michael E. Flatté1,7

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Phys. Rev. B 112, 245429 – Published 24 December, 2025

DOI: https://doi.org/10.1103/75p3-2x2h

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−Bi2Pd, 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 dI/dV 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.

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Phys. Rev. B 112, 245429– Published 24 December, 2025
  • Received 14 July 2025
  • Accepted 12 November 2025
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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