Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

Thomas Bischoff, Julia Wiktor, Wei Chen & Alfredo Pasquarello
Nonempirical hybrid functionals are investigated for band-gap predictions of inorganic metal-halide perovskites belonging to the class CsBX3 , with B = Ge, Sn, Pb and X = Cl, Br, I. We consider both global and range-separated hybrid functionals and determine the parameters through two different schemes. The first scheme is based on the static screening response of the material and thus yields dielectric-dependent hybrid functionals. The second scheme defines the hybrid functionals through the enforcement...
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