Non-adiabaticity in palladium hydride and deuteride
We report the results of estimates of the breakdown of the Born–Oppenheimer approximation for the optical mode vibrations in PdHx and PdDx, using a recent formulation of the threshold for breakdown. Estimates are given of the degree of adiabaticity in these alloys as a function of the H(D) concentration x. We point out the result that for concentrations x for which the d-band has filled, the Born–Oppenheimer approximation may break down slightly, and there may be smaller corrections to static screening for lower concentrations. The estimate suggests that frequency-dependent electronic screening effects may not be totally negligible in a detailed treatment of the phonon dispersion of optical modes in these alloys, and other properties which may be affected by the electron–phonon coupling.