Basic physical properties calculations of CdxZn1-xX(X=Te, Se, S) alloys and WP, GdX (X=Bi, Sb)compounds with methods based on density functional theory (DFT)

In this study; some structural, electronic, optical, elastic, thermodynamical and vibrational properties of CdxZn1-xX(X=Te, Se, S) alloys and WP, GdX (X=Bi, Sb) compounds are calculated using ab initio methods within norm-conserving and ultrasoft pseudopotential. Specifically, Lattice parameters, band structures, dielectric functions, refractive index, extinction coefficients, loss function, elastic constants, Debye temperatures, Grüneisen parameter, sound velocities and phonon dispersion curves are calculated. Our findings are compared with available experimental and theoretical data, and good results are obtained.Key Words :Ab initio, CdxZn1-xX(X=Te, Se, S) , WP, GdX (X=Bi, Sb), electronic, elastic, optical properties