Class: BandGap

Band gap property

classDiagram class BandGap click BandGap href "../BandGap/" CalculatedProperty <|-- BandGap click CalculatedProperty href "../CalculatedProperty/" BandGap : direct_indirect BandGap : excitonic_correction BandGap : experimental_reference BandGap : gw_hybrid_correction BandGap : identifier BandGap : k_point_mesh BandGap : material_sample BandGap : smearing_broadening BandGap : structure_model

Inheritance

CatCoreEntity
- CalculatedProperty
  - BandGap

Slots

Name	Cardinality and Range	Description	Inheritance
material_sample	* String	Material sample	direct
structure_model	* String	Structure or model used	direct
k_point_mesh	* String	k-point mesh for sampling	direct
smearing_broadening	* Float	Smearing or broadening parameter	direct
direct_indirect	* String	Direct or indirect band gap	direct
experimental_reference	* Float	Experimental reference value	direct
gw_hybrid_correction	* Boolean	GW or hybrid correction used	direct
excitonic_correction	* Float	Excitonic correction applied	direct
identifier	0..1 String	Unique identifier for the entity	CatCoreEntity

Identifier and Mapping Information

Schema Source

from schema: https://w3id.org/nfdi4cat/catcore

Mappings

Mapping Type	Mapped Value
self	catcore:BandGap
native	catcore:BandGap

LinkML Source

Direct

name: BandGap
description: Band gap property
from_schema: https://w3id.org/nfdi4cat/catcore
is_a: CalculatedProperty
slots:
- material_sample
- structure_model
- k_point_mesh
- smearing_broadening
- direct_indirect
- experimental_reference
- gw_hybrid_correction
- excitonic_correction
class_uri: catcore:BandGap

Induced

name: BandGap
description: Band gap property
from_schema: https://w3id.org/nfdi4cat/catcore
is_a: CalculatedProperty
attributes:
  material_sample:
    name: material_sample
    description: Material sample
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: voc4cat:0005056
    alias: material_sample
    owner: BandGap
    domain_of:
    - BandGap
    range: string
    multivalued: true
  structure_model:
    name: structure_model
    description: Structure or model used
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:structure_model
    alias: structure_model
    owner: BandGap
    domain_of:
    - BandGap
    range: string
    multivalued: true
  k_point_mesh:
    name: k_point_mesh
    description: k-point mesh for sampling
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:k_point_mesh
    alias: k_point_mesh
    owner: BandGap
    domain_of:
    - DielectricTensors
    - EquationsOfState
    - ElectronicStructure
    - BandGap
    range: string
    multivalued: true
  smearing_broadening:
    name: smearing_broadening
    description: Smearing or broadening parameter
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:smearing_broadening
    alias: smearing_broadening
    owner: BandGap
    domain_of:
    - BandGap
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  direct_indirect:
    name: direct_indirect
    description: Direct or indirect band gap
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:direct_indirect
    alias: direct_indirect
    owner: BandGap
    domain_of:
    - BandGap
    range: string
    multivalued: true
  experimental_reference:
    name: experimental_reference
    description: Experimental reference value
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:experimental_reference
    alias: experimental_reference
    owner: BandGap
    domain_of:
    - BandGap
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  gw_hybrid_correction:
    name: gw_hybrid_correction
    description: GW or hybrid correction used
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:gw_hybrid_correction
    alias: gw_hybrid_correction
    owner: BandGap
    domain_of:
    - BandGap
    range: boolean
    multivalued: true
  excitonic_correction:
    name: excitonic_correction
    description: Excitonic correction applied
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:excitonic_correction
    alias: excitonic_correction
    owner: BandGap
    domain_of:
    - BandGap
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  identifier:
    name: identifier
    description: Unique identifier for the entity
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:identifier
    alias: identifier
    owner: BandGap
    domain_of:
    - CatCoreEntity
    range: string
class_uri: catcore:BandGap