Elastic, electronic, and optical properties of hypothetical SnNNi 3 and CuNNi 3 in comparison with superconducting ZnNNi 3

Abstract

The elastic, electronic, and optical properties of MNNi 3 (M=Zn, Sn, and Cu) have been calculated using the plane-wave ultrasoft pseudopotential technique, which is based on the first-principle density functional theory (DFT) with generalized gradient approximation (GGA). The optimized lattice parameters, independent elastic constants ( C 11, C 12, and C 44), bulk modulus B, compressibility K, shear modulus G, and Poisson's ratio υ, as well as the band structures, total and atom projected densities of states and finally the optical properties of MNNi 3 have been evaluated and discussed. The electronic band structures of the two hypothetical compounds show metallic behavior just like the superconducting ZnNNi 3. Using band structures, the origin of features that appear in different optical properties of all the three compounds has been discussed. The large reflectivity of the predicted compounds in the low energy region might be useful in good candidate materials for coating to avoid solar heating.