Study of structural, elastic, electronic, mechanical, optical and thermodynamic properties of NdPb3 intermetallic compound: DFT based calculations

Abstract

In this paper, we have study the structural, elastic, electronic, mechanical, optical and thermodynamic properties of NdPb3 intermetallic compound using density functional theory (DFT) with CASTEP code for the first time. The structural and other physical properties of NdPb3 compared with the results where available and show well accord. The optimized lattice parameters show a good agreement with the experimental data. The elastic constants Cij, bulk modulus B, shear modulus G, Young's modulus Y and Poisson's ratio v are optimized and discussed by using the Voigt-Reuss-Hill (VRH) approximation. The elastic constants show that NdPb3 is a mechanical stable compound. Cauchy pressure, Pugh's ratio and Poisson's ratio indicate that NdPb3 is also a ductile compound associated with ionic bonding nature. Zener's anisotropy index and universal anisotropic index show the anisotropic characteristics of this compound. The density of states (DOS) at Fermi level is high which is mainly contributed by Nd 4f indicates the metallic behavior of this compound. The metallic behavior also characterized by band structure and conductivity. This compound is a good reflector at low energies also have a good quality of absorption at visible region. We also determined the Debye temperature from elastic constants, minimum thermal conductivity, melting temperature sound velocities and Dulong−Petitlimit.