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 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.
@article{arxiv.2507.08740,
title = {Microscopic Scattering Approach to In-Gap States: Cr Adatoms on Superconducting \beta-Bi2Pd},
author = {Joseph Sink and Hari Paudyal and Divya Jyoti and Andreas J. Heinrich and Deung-Jang Choi and Nicolás Lorente and Michael E. Flatté},
journal= {arXiv preprint arXiv:2507.08740},
year = {2025}
}