Investigation of ZrX (X=Zn, Os, Ru, Pt) compounds, in cesium chloride form, in terms of their structural, electronic and vibrational properties using density functional theory

This study presents the calculation of structural, electronic and vibrational properties of the ZrX (X=Zn, Os, Ru, Pt) compounds, which are in CsCl (cesium chloride) form, by using the Generalized Gradient Approximation (GGA) based on the the density functional theory. Calculated structural properties are compared with the recent literature results. Electronic band structure and density of states are calculated by using the calculated lattice constants. Lastly, phonon distribution and density of states curves are drawn through the basic symmetry directions. It is also observed that the compounds except ZrPt are stable in B2 form.Key Words : Density functional theory, Pseudo-potential, Phonon, ZrZn,ZrOs, ZrRu, ZrPt