First principles lattice dynamical study of the cubic antiperovskite compounds AsNBa_3 and SbNBa_3

摘要

An ab initio pseudopotential plane wave method using linear response approach has been employed to study the lattice dynamics of two cubic antiperovskites AsNBa_3 and SbNBa_3. The bulk properties, elastic constants, phonon dispersion curves, phonon density of states and temperature dependent thermodynamic quantities of both antiperovskites are obtained. The calculated lattice constants, elastic and bulk properties are compared with the available theoretical data. This is the first systematic and quantitative prediction of phonon and thermodynamical properties of these antiperovskite compounds.