$\textit{Ab initio}$ Theory of Eliminating Surface Oxides of Superconductors with Noble-Metal Encapsulation

Abstract

Nanometer-scale surface chemistry limits the performance of SRF cavities and quantum circuits. We present an ab initio framework connecting DFT interfacial energetics with strong-coupling Eliashberg theory for capped Nb and Ta surfaces. This approach identifies Au and Au-based alloys (AuPd, AuPt) as effective passivation layers. Our model further predicts that combining a noble-metal capping layer with an appropriate wetting/adhesion layer (WAL) yields far more robust adhesion than a capping layer alone under realistic conditions, enabling thinner caps, and thereby addressing a central challenge in superconducting surface passivation.