First-Principles Investigation of Electronic Structure and Dynamic Properties of SrCl2 under High Pressure

Abstract

We present an investigation of electronic structure and dynamic properties of SrCl2 under high pressure using density functional theory (DFT). The calculated electronic structures show that SrCl2 is an insulator with a band gap of 5.22 eV at ambient conditions. The band gap initially increases with pressure, then decreases upon further compression leading to band overlap metallization. The pressure of metallization is predicted to be 102 GPa. The calculated phonon curves indicates that the sequence of the pressure-induced structural transition of SrCl2 is from fluorite structure (Fm3m) to orthorhombic structure (Pnma), then to hexagonal structure (P63/mmc).