标题： 微观散射方法研究间隙态：超导β-Bi2Pd上的铬原子吸附物 显示英文标题

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

摘要： 我们开发了一种微观散射形式理论，用于描述单个Cr吸附原子在$\beta-Bi_2Pd$的Bi终止表面上引起的Yu-Shiba-Rusinov (YSR)态，方法是将第一性原理Wannier函数与Bogoliubov-de Gennes形式下的实空间格林函数方法相结合。我们的框架再现了关键的扫描隧道谱学特征，包括单个粒子-空穴不对称的YSR峰以及杂质周围的各向同性dIdV图。分解YSR态揭示了四个几乎简并的C4v表示的贡献，其能量展宽掩盖了各自的特征。自旋-轨道耦合引起了部分自旋极化，而粒子和空穴组分之间的空间不对称性来自于Cr d-Bi p杂化。这些结果强调了真实能带结构和微观建模在解释STM数据中的重要性，并为研究包含拓扑激发的杂质链提供了基础。 显示英文摘要

摘要： 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 $\beta-Bi_2Pd$, 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.