Optical response associated with the pressure-induced band-gap opening in cubic AlH₃
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This record contains WIEN2k_19 calculation data supporting the manuscript “Optical response associated with the pressure-induced band-gap opening in cubic AlH₃.” It provides input and output files corresponding to Figs. 1 and 2, including electronic-structure calculations and optical-response datasets for cubic Pm-3̅n AlH₃ under pressure. Calculation details and file descriptions are provided in each directory’s README.md.
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Zenodo创建时间：
2025-10-31
