An investigation of structural stabilities, electronic and optical properties of SrF2 under high pressure is conducted using a first-principles calculation based on density functional theory (DFT) with the plane wave basis set as implemented in the CASTEP code. Our results predict that the second high-pressure phase of SrF2 is of a Ni2Intype structure, and demonstrate that the sequence of the pressure-induced phase transition of SrF2 is the fluorite structure (πΉ π3π) to the PbCl2-type structure (π πππ), and to the Ni2In-type phase (π 63/πππ). The first and second phase transition pressures are 5.77 and 45.58 GPa, respectively. The energy gap increases initially with pressure in the πΉ π3π, and begins to decrease in the π πππ phases at 30 GPa. The band gap overlap metallization does not occur up to 210 GPa. The pressure effect on the optical properties is discussed.
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