Dynamic structure of molten CuI: Ab initio molecular-dynamics simulations

Abstract The dynamic properties of molten CuI are studied by ab initio molecular-dynamics simulations. The frequency spectrum of the velocity auto-correlation function for Cu ions spreads over higher frequencies than 20 meV, which reflects a peculiar interaction between Cu ions. It is shown that the calculated dynamic structure factors are in good agreement with the recent inelastic X-ray scattering experiments. The narrowing in the partial dynamic structure factors for Cu and I ions is found at the wave number of about 1.0 and 1.8 A−1, respectively.