Modeling cohesive energy and melting temperature of nanocrystals Original Research Article

We report on first-principles study of the structural and elastic properties of the Nowotny–Juza filled tetrahedral compounds LiZnX (X=N, P, As) using the full-potential linearized augmented plane wave method within the local density approximations. Our results indicate that the energetically favourable α-LiZnX materials are slightly softer than their binary analogous GaX and the sound speeds are quantitatively similar for LiZnAs and GaAs.