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 10.1103/75p3-2x2h · Physical Review B
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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.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Bi2Pd Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 5.2 | Pressure not reported | unknown |
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