Abstract
The confirmed fundamental and practical prospects of inorganic matlockite materials crystallizing with the PbFCl-type structure require knowledge of their lattice vibrations and interatomic forces, which contribute to their layered morphology. In this work, we studied the lattice dynamics of BaFX, where X = Cl, Br, and I, in the framework of the harmonic shell model by fitting its multiple parameters to evaluate both long-wavelength Raman and infrared vibrational frequencies. The dynamical matrix was used to calculate the eigenmodes and the Ewald method was implemented to calculate the corresponding long-range part. Furthermore, the atomic displacements assigned to the normal modes were analyzed. The results are discussed and compared with experimental and previous theoretical data. The adopted model has been found to provide a much better reproduction of the measured frequencies compared to earlier simulations and first-principles calculations. The computed short-range force constants matched well with the cohesion and lamellar structure. This significant success can be extended to other compounds in the series and several complex ionic crystals.
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