SOME PHYSICAL PROPERTIES OF HALF-HEUSLER COMPOUND NaYSi : FIRST-PRINCIPLES STUDY

The structural, electronic, elastic and optic properties of NaYSi formed in the half-Heusler structure are studied by using ab-initio density-functional theory. calculated equilibrium lattice constants compaired with available experimental theoretical data. parameters have calculated. Computed results prove that this compound were mechanically stable. band gap predicted to be semiconductor. Further phonon spectra optical analysis been obtained for energy range 0–40 eV.