Elastic, electronic and optical properties of hypothetical SnNNi3 and CuNNi3 in comparison with superconducting ZnNNi3

TL;DR

This study uses first-principles calculations to explore the elastic, electronic, and optical properties of hypothetical SnNNi3 and CuNNi3 compounds, comparing them with the known superconductor ZnNNi3.

Contribution

It provides the first detailed theoretical analysis of the elastic, electronic, and optical properties of the hypothetical SnNNi3 and CuNNi3 compounds, expanding understanding of MNNi3 materials.

Findings

All three compounds exhibit metallic behavior.

Hypothetical compounds show high reflectivity in low energy regions.

Potential use as solar heating coatings.

Abstract

The elastic, electronic and optical properties of MNNi3 (M= Zn, Sn and Cu) have been calculated using the plane-wave ultrasoft pseudopotential technique which is based on the first-principles density functional theory (DFT) with generalized gradient approximation (GGA). The optimized lattice parameters, independent elastic constants (C11, C12, and C44), bulk modulus B, Compressibility K, shear modulus G, and Poisson's ratio \u{psion}, as well as the band structures, total and atom projected densities of states and finally the optical properties of MNNi3 have been evaluated and discussed. The electronic band structures of the two hypothetical compounds show metallic behavior just like the superconducting ZnNNi3. Using band structures, the origin of features that appear in different optical properties of all the three compounds have been discussed. The large reflectivity of the predicted compounds in the low energy region might be good candidate materials as a coating to avoid solar heating. Key words: MNNi3, Ab initio calculations, Elastic properties, Electronic band structure, Optical properties.