Full orbital decomposition of Yu-Shiba-Rusinov states based on first principles

We have implemented the Bogoliubov-de Gennes (BdG) equation in a screened Korringa-Kohn- Rostoker (KKR) method for solving, self-consistently, superconducting state 3d crystals including substitutional impurities. In this report we extend theoretical framework to allow collinear magnetism and apply it fcc Pb with magnetic presence of impurities, there is pair-breaking effect that results sup-gap Yu-Shiba-Rusinov (YSR) states which decompose into contributions from individual orbital character. determine spatial extent these impurity states, showing how different character affects details YSR within gap. Our work highlights importance first principles based description captures quantitative making direct comparisons possible experimental findings.