Résumé:
In this work we present a first principles study of the structural, vibrational and
thermodynamic properties of the compounds SbNSr3, BiNSr3 and AsNSr3 which
crystallize in an antiperovskite simple cubic structure. Our calculations are performed
using the pseudopotential method with plane waves (PP - PW) in the context of the
density functional theory DFT, the term of the exchange potential and correlation is
evaluated by the generalized gradient approximation (GGA). The phonon spectra as
well as the densities of states of the DOS phonons are evaluated. The thermodynamic
quantities (entropy, heat capacity, free energy and internal energy) are also calculated
and evaluated as a function of the temperature.
