Electronic thermal conductivity at high temperatures: Violation of the Wiedemann-Franz law in narrow-band metals

We study the electronic part of the thermal conductivity κ of metals. We present two methods for calculating κ, a quantum Monte-Carlo method and a method where the phonons but not the electrons are treated semiclassically (SC). We compare the two methods for a model of alkali-doped C60, A3 C60, and show that they agree well. We then mainly use the SC method, which is simpler and easier to interpret. We perform SC calculations for Nb for large temperatures T and find that κ increases with T as κ (T) =a+bT, where a and b are constants, consistent with a saturation of the mean free path, l, and in good agreement with experiment. In contrast, we find that for A3 C60, κ (T) decreases with T for very large T. We discuss qualitatively the reason for this in the limit of large T. We give a quantum-mechanical explanation of the saturation of l for Nb and derive the Wiedemann-Franz law in the limit of T W, where W is the bandwidth. In contrast, due to the small W of A3 C60, the assumption T W can be violated. We show that this leads to κ (T) ∼ T-3/2 for very large T and a strong violation of the Wiedemann-Franz law. © 2006 The American Physical Society.