Effect of Pressure on Electronic and Optical Properties of SrAl2O4

Abstract

The effect of pressure on the electronic and optical properties of SrAl2O4 up to 25 GPa was studied by means of the pseudo-potential plane waves method within the generalized gradient approximation for exchange and correlation. The calculated lattice parameters are consistent with available experimental and theoretical data. By analyzing the electronic and optical properties, the pressure dependences of the electronic structures and optical constants were investigated. The band structures show an indirect band gap for this compound and the calculated band gaps expend with increasing pressure. Meanwhile, the optical properties including the dielectric spectra, absorption coefficient spectra, reflectivity, and the real part of the refractive index spectra in the low energy range have a blue shift. Given this, the optical properties of SrAl2O4 could be tuned by changing pressure to some degree, which is beneficial to the optical applications.