Elastic, electronic structure, and optical properties of orthorhombic Na3AlF6: a first-principles study

Abstract

First-principles investigation of elastic, electronic, and optical properties of orthorhombic Na3AlF6 has been carried out by DFT using plane-wave pseudo-potentials within the LDA and GGA. Calculated lattice parameters agree well with experimental results. From calculated elastic constants, Na3AlF6 is a mechanically stable anisotropic and behaves in a ductile manner. Electronic structure analysis indicates that Na3AlF6 behaves as an insulator with a direct band gap of 6.065 eV in LDA and 5.868–5.949 eV in GGA. DOS, population analysis, and charge densities difference indicate that Al-F bonds are mainly ionic as well as partially covalent due to the hybridization of F-2p and Al-3s (3p) states. Moreover, the imaginary part of calculated dielectric function e2(ω) shows three prominent peaks due to the inter band transitions F 2p states→Na 3s states. From calculated e (ω), other optical properties such as reflectivity and refractive index are also obtained up to the photon energy range of 40 eV.