Surface Vibrational Dynamics
An Embedded Atom Method (EAM) model is being used in a slab calculation (61 layers) to study the (110) and (100) surface vibrational dynamics of bcc metals, including the alkali metals Li, Na, K, Rb, and Cs and the transition metals V, Nb, Ta, Mo, W, and Fe. At present we are able to use this model to accurately model the bulk vibrational spectra of the alkali metals, as the figure below for Na indicates (circles are experiment, solid lines are the EAM calculated curves).
With this model we are determining layer- and directionally-resolved Debye temperatures, densities-of-states, Debye-Waller factors, and other properties related to the surface-vibrational spectrum.