First-principles calculations of the structural, electronic, and optical properties of LiF up to 300 GPa

Abstract

The structural, electronic, and optical properties of LiF are investigated at high pressures using the plane-wave pseudo-potential density functional method (DFT) within the generalized gradient approximation (GGA). From the analysis of Gibbs free energies, we find that no phase transition takes place for LiF in the presented pressure range from 0 to 300 GPa. The result is consistent with the theoretical prediction obtained from the ab initio calculations [N.A. Smirnov, Phys. Rev. B 83 (2011) 014109] that the rock-salt structure is thermodynamically stable up to 1000 GPa. Meanwhile, good agreement between the calculated equation of state parameters and the experimental results is obtained, and a direct energy gap of 8.65 eV is estimated in the DFT–GGA for LiF with rock-salt structure. In addition, the dielectric function and optical properties such as reflectivity, absorption coefficient, and refractive index dependence of the photon energy from 0 to 50 eV and wavelength from 0 to 200 nm at different pressures are also calculated and analyzed. It is found that the rock-salt LiF is transparent from the partially ultra-violet to the visible light area and hardly is the transparence affected by the pressure. Furthermore, the curve of optical spectrum will shift to high energy area with increasing pressure.