Lattice dynamical and elastic properties of BaFX (X = Cl, Br and I): Matlockite structure compounds

Abstract

In this study, an eleven-parameter rigid-ion model (RIM) is proposed for BaFX (X = Cl, Br and I) matlockite structure compounds. The interatomic interactions up to fourth nearest neighbors for the studied compounds are calculated. The zone-center raman and infrared phonon mode frequencies, elastic constants, bulk modulus B, shear modulus G, Young’s modulus E, Poisson’s coefficient, Debye temperature and sound velocity along [100], [110] and [001] directions have been calculated. It is observed that the studied BaFCl, BaFBr and BaFI compounds are stiffer in [100] direction than [001] crystallographic direction and the bulk modulus, shear modulus and Young’s modulus of the studied compounds decrease in the order of BaFCl [Formula: see text] BaFBr [Formula: see text] BaFI. The obtained results are compared with the theoretical and experimental results. It is observed that the obtained results agree very well with the experimental and theoretical results available in the literature.