First principles study of structural and optical properties of alkaline earth halide SrF2 in its cubic phase

Abstract

Strontium fluoride (SrF2) is an important member of alkaline-earth fluorides for its intrinsic optical properties and superionic application at animated temperatures as well as thermoluminescent behavior. Using abinitio density functional theory (DFT) method and density functional perturbation theory (DFPT), the structural, phonon frequencies, optical properties and dielectric constants has been investigated. The calculations had been done using a first principle code Quantum espresso, implemented ultra-soft pseudo-potentials (US-PPs) and projector augmented wave (PAW) data sets with the local density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange correlation. All pseudo-potentials showed results in a good agreement with other theoretical and experimental data.