Abstract
Using the first-principles method, a new ferroelectric phase transition from the Pnma structure to the P212121 polar structure is predicted under a hydrostatic pressure above 3.6 GPa for CsPbBr3 compound. This phase transition results from the condensation of the polar atomic displacements of the silent soft mode Au at the center of the Brillouin zone. The off-center displacement of Pb is dominated relative to that of Cs and Br atoms in this soft mode. Besides, the structural, elastic, dynamic, and electronic properties of both structures are reported in the present work. The Pnma structure shows mechanical stability under pressure and a large resistance to unidirectional compression along y-axis comparing to the shear deformation. The application of pressure decreases the ductility and enhances the stiffness of the compound.
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