Data for: Computational screening of halide perovskites for cross-luminescence applications via hybrid density functional theory.
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Dataset contains input/output and Density of States file for article "Computational screening of halide perovskites for cross-luminescence applications via hybrid density functional theory." Folders: PBE_Pm3m: input/output and Density of States files for CsXY3 compounds in cubic space group calculated using PBE XC functional. PBE0_Pm3m: input/output and Density of States files for CsXY3 and RbXY3 compounds in cubic space group calculated using PBE0 XC functional. PBE0_Pnma: input/output and Density of States files for CsXY3 and RbXY3 compounds in orthorombic space group calculated using PBE0 XC functional. PBE0_SOC_Stoichiometry: input/output and Density of States files for various CsBr:BaBr2 compositions calculated without and with the inclusion of spin-orbit coupling.
