Effect of pressure on structural, electronic and optical properties of SrF2: A first principles study

Abstract

We report results of the first principles calculations of structural, electronic and optical properties of SrF2 under pressure, performed using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory as implemented on WIEN2k code. The exchange-correlation energy functional has been treated with generalised gradient approximation (GGA) for structural optimization, while the Tran-Blaha modifed Becke-Johnson potential (TB-mBJ) has been employed for electronic and optical calculations. Our results show that the first transition from Fm3m to Pnam structure occurs at 5.8 GPa and the second transformation from Pnam to P63/mmc structure takes place at 24.8 GPa. Our electronic calculation indicates an indirect gap X-Γ of Fm3m structure, direct gap Γ-Γ of Pnam structure and indirect gap Γ-K of P63/mmc structure. We do not observe the metallization up to 210 GPa. The linear optical properties such as absorption coefficient, reflectivity, refraction index, conductivity and energy loss function have been derived from calculated complex dielectric function for a wide energy range of 0-50 eV and pressure up to 50 GPa, and analyzed in detail.