Study of structural, elastic, electronic, optical and thermal properties of Ni<inf>3</inf>Al

Abstract

We present structural, elastic, electronic, optical and thermal properties of the cubic structure Ni3Al for various pressures. The computational method is based on the pseudo-potential plane wave (PP-PW). The exchange-correlation energy is described in both generalized gradient approximation (GGA) and the local-density approximation (LDA). The calculated equilibrium lattice parameter is in a reasonable agreement with the available experimental data. The value of Debye temperature obtained using elastic constants is about 466.49 K. Applied pressure does not change the shape of the total valence electronic charge density. The Fermi level is located in the part where the nickel contribution is very strong. Most of the electronic charge density is shifted toward Ni atoms. The coefficients of electronic and lattice heat capacities were calculated. Furthermore, in order to understand the optical properties of Ni3Al, the dielectric function, absorption coefficient, refractive index and extinction coefficient are calculated for radiation up to 80 eV.