Pressure-dependent band gap engineering with structural, electronic, mechanical, optical, and thermal properties of CsPbBr 3 : first-principles calculations.

) are investigated by applying external pressure from 0 to 50 GPa, using generalized gradient approximations (GGA) and Perdew-Burke-Ernzerhof (PBE) with CASTEP code built-in material studio by density functional theory (DFT).