From Atomistic Impurity Landscapes to Two-Level-System Distributions and Microwave Loss: Hydrogen-Induced Losses in Nb 2 O 5-delta and Ta 2 O 5-delta

We introduce a first-principles-guided framework for predicting statistical TLS distributions from mobile impurities in disordered materials. Machine-learned interatomic potentials, with DFT and minimum-action-path validation, connect impurity landscapes to tunnel-splitting and asymmetry distributions, TLS densities, and dielectric loss. Applied to amorphous Nb 2 O 5-δ and Ta 2 O 5-δ, the framework implicates interstitial hydrogen as a source of microwave loss. Loss tangents match Nb-pentoxide measurements at inferred H concentrations, while weaker H uptake in Ta reproduces the Nb/Ta TLS contrast.