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Computational dataset for: How unconventional oxidation state Au2+ is stabilized in halide perovskite Cs4Au3Cl12: a first-principles study of its polaron crystal nature
DFT inputs and outputs used for the paper "How unconventional oxidation state Au2+ is stabilized in halide perovskite Cs4Au3Cl12: a first-principles study of its polaron crystal nature" (https://arxiv.org/abs/2602.11572). scf.zip: the main self-consistent force calculation C
File Size6.9 MB
Data TypeDataset
Published2026
Licensecc-by-4.0
Total Views29
Total Downloads43
DFT inputs and outputs used for the paper “How unconventional oxidation state Au2+ is stabilized in halide perovskite Cs4Au3Cl12: a first-principles study of its polaron crystal nature” (https://arxiv.org/abs/2602.11572).
- scf.zip: the main self-consistent force calculation
- COHP.zip: COHP analysis with LOBSTER code
- bandstruct1.zip, bandstruct2.zip, and bandstruct3.zip: Bandstructure calculations
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Files are hosted on the source repository. Click download to access the full dataset.
Morita, Kazuki (2026). Computational dataset for: How unconventional oxidation state Au2+ is stabilized in halide perovskite Cs4Au3Cl12: a first-principles study of its polaron crystal nature. https://doi.org/10.5281/zenodo.19595269