Slot: structure_model
Model structure used in the band gap calculation (e.g. bulk unit cell,
surface slab, defect supercell).
URI: coremeta4cat:structure_model Alias: structure_model
Applicable Classes
| Name | Description | Modifies Slot |
|---|---|---|
| BandGap | Electronic band gap and its character (direct/indirect), with optional many-body (GW) or excitonic corrections. Critical for photocatalyst and semiconductor catalyst screening. |
no |
Properties
-
Range: String
-
Multivalued: True
Identifier and Mapping Information
Schema Source
- from schema: https://w3id.org/nfdi4cat/coremeta4cat
Mappings
| Mapping Type | Mapped Value |
|---|---|
| self | coremeta4cat:structure_model |
| native | coremeta4cat:structure_model |
LinkML Source
name: structure_model
description: 'Model structure used in the band gap calculation (e.g. bulk unit cell,
surface slab, defect supercell).'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
slot_uri: coremeta4cat:structure_model
alias: structure_model
domain_of:
- BandGap
range: string
multivalued: true