First-Principles Study of Structural Stabilities, Electronic and Optical Properties of SrF2 under High Pressure

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 Ni2In- type structure, and demonstrate that the sequence of the pressure-induced phase transition of SrF2 is the fluorite structure （Fm3m） to the PbC12-type structure （Pnma）, and to the Ni2In-type phase （P63/mmc）. The first and second phase transition pressures are 5. 77 and 45.58 GPa, respectively. The energy gap increases initially with pressure in the Fm3m, and begins to decrease in the Pnma 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.

Giant Valley Coherence at Room Temperature in 3R WS_(2) with Broken Inversion Symmetry

Breaking the space-time symmetries in materials can markedly influence their electronic and optical properties.In 3R-stacked transition metal dichalcogenides,the explicitly broken inversion symmetry enables valley-contrasting Berry curvature and quantization of electronic angular momentum,providing an unprecedented platform for valleytronics.Here,we study the valley coherence of 3R WS_(2) large single-crystal with thicknesses ranging from monolayer to octalayer at room temperature.Our measurements demonstrate that both A and B excitons possess robust and thickness-independent valley coherence.The valley coherence of direct A(B)excitons can reach 0.742(0.653)with excitation conditions on resonance with it.Such giant and thickness-independent valley coherence of large single-crystal 3R WS_(2) at room temperature would provide a firm foundation for quantum manipulation of the valley degree of freedom and practical application of valleytronics.