Data for: Computational screening of halide perovskites for cross-luminescence applications via hybrid density functional theory.
收藏Zenodo2026-04-10 更新2026-05-26 收录
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https://zenodo.org/doi/10.5281/zenodo.19351220
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资源简介：
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.
提供机构：
Zenodo
创建时间：
2026-04-10
