Data for: Cross-luminescence in BaF2 crystals doped with M3+ and RE3+ ions: hybrid density functional theory study.
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Dataset contains output files and wavefunctions produced by CRYSTAL23 code, used in "Cross-luminescence in BaF2 crystals doped with M3+ and RE3+ ions: hybrid density functional theory study." Folders: D-elements: outputs and wavefunctions for d-element dopants in BaF2 Lanthanides: outputs and wavefunctions for lanthanide dopants in BaF2 DOS: Density of States for all studied systems
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Zenodo创建时间：
2026-03-02
