While the Wiedemann-Franz law is known to be robust for many bulk materials, possible violations have been actively discussed for certain classes of bulk materials such as heavy Fermion materials. At nanoscale on the other hand the limits of the Wiedemann-Franz law and how to probe and control them remains an open question. Therefore, we propose here a systematic way to elucidate the limits of the Wiedemann-Franz law at nanoscale. Using first-principles calculations, we examine the Wiedemann-Franz law in nanoscale conductors, namely in gold and platinum-based atomic wires. We explain the recently observed experimental evidence of the Wiedemann-Franz law in atomic-point contacts, but conversely we show that in regimes not discussed in these experiments notable violations of the Wiedemann-Franz law emerge. Depending on the temperature and gate potential as well as chemical properties and conformation, the violations reach up to 30% for gold and for platinum they can even exceed 350%.
Keywords: Atomic junction; Wiedemann−Franz law; density functional theory; electronic transport.