First-principles calculations of optical properties of Mg2Pb

Abstract

Based on the density functional theory (DFT), the electronic structures and optical properties of Mg2Pb are calculated by using the local density approximation (LDA) and plane wave pseudo-potential method. The calculation results show that the indirect band gap width of Mg2Pb is 0.02796 eV. The optical properties of Mg2Pb have isotropic characteristics, the static dielectric function of Mg2Pb is e 1(0) = 10.33 and the refractive index is n 0 = 3.5075. The maximum absorption coefficient is 4.8060×105 cm-1. The absorption in the photon energy range of 25-40 eV approaches to zero, shows the optical colorless and transparent behaviors.