schema · 8 fields
A database of peroskite dft band gap
Automate extraction for "A database of peroskite dft band gap". Extract structured, evidence-grounded data points directly from hundreds of papers with source page coordinates.
Schema Field Definitions (8)
| Field Name | Data Type | Description |
|---|---|---|
| perovskite_formula | string | The normalized chemical or stoichiometric formula of the perovskite material studied (e.g., 'CsPbI3', 'CH3NH3PbI3'). |
| crystal_system | string | The crystallographic system or space group of the perovskite phase used in the DFT simulation (e.g., 'cubic', 'tetragonal', 'orthorhombic', or specific space group such as 'Pm-3m'). Return null if not specified. |
| dft_functional | string | The exchange-correlation functional used in the density functional theory calculation (e.g., 'PBE', 'HSE06', 'SCAN', 'B3LYP'). |
| spin_orbit_coupling | boolean | Indicates whether spin-orbit coupling (SOC) relativistic effects were explicitly included in the DFT electronic structure calculation. Set to true if included, false if omitted, or null if unspecified. |
| hubbard_u_applied | boolean | Indicates whether an on-site Coulomb correction (Hubbard U parameter / DFT+U) was included in the DFT calculation. Set to true if applied, false if not, or null if unspecified. |
| band_gap_nature | string | Must be one of: direct, indirect. Return null when the paper does not provide enough information to select one. |
| calculated_band_gap | number | The numerical magnitude of the electronic band gap obtained from the DFT calculation reported by the authors. Exclude experimental or literature reference values. |
| calculated_band_gap_unit | string | The unit associated with the calculated band gap value, exactly as reported in the paper (e.g., 'eV'). |
Data Verification Status Taxonomy
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Extracted
Value located and extracted from the full-text PDF by the Kateeb engine.
Model-Agreed
An independent second model produced a compatible value during automated second-pass review.
Human-Reviewed
A named researcher audited the value against the visual page coordinates.
Benchmark-Validated
Performance evaluated against a standardized, published evaluation protocol.
Replicated
An independent external research group reproduced the extraction and experimental result.