Abstract
Inelastic neutron scattering spectra from polycrystalline NaH, KH, RbHand CsH, measured at low temperature in the energy transfer range3 meV<E<500 meV, are reported. From the medium-energy regions, coinciding with the optical phonon bands,accurate hydrogen-projected densities of phonon states are extracted and compared to abinitio lattice dynamics results. The overall agreement is very good. Further lattice dynamicscalculations, based on a pairwise Born–Mayer semi-empirical potential scheme,were also performed, providing only limited and qualitative agreement with theexperimental data. In conclusion, incoherent inelastic neutron spectroscopy proves to be astringent validation tool for lattice dynamics simulations of H-containing materials.
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