Single-crystal vibrational spectrum of phenakite, Be2SiO4, and its interpretation using a transferable empirical force field

Empirical potentials and Born-von Karman harmonic lattice dynamic calculations of varying degrees of sophistication were applied in a study to interpret Raman and vibrational spectra of minerals. In this particular study, the spectra of the phenakite Be2SiO4 was examined using an oriented single crystal and a rigid-ion (or rigid-atom) model. Results suggest that even for ionic inorganic compounds, such as most minerals, the force fields are essentially transferable.