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Class: BandGap

Electronic band gap and its character (direct/indirect), with optional

many-body (GW) or excitonic corrections. Critical for photocatalyst

and semiconductor catalyst screening.

URI: coremeta4cat:BandGap

 classDiagram
    class BandGap
    click BandGap href "../../classes/BandGap/"
      MaterialDescriptorMixin <|-- BandGap
        click MaterialDescriptorMixin href "../../classes/MaterialDescriptorMixin/"
      DFTSettingsMixin <|-- BandGap
        click DFTSettingsMixin href "../../classes/DFTSettingsMixin/"
      CalculatedProperty <|-- BandGap
        click CalculatedProperty href "../../classes/CalculatedProperty/"

      BandGap : convergence_criteria

      BandGap : crystal_structure

      BandGap : description

      BandGap : direct_indirect

      BandGap : energy_cutoff

      BandGap : excitonic_correction

      BandGap : experimental_reference

      BandGap : gw_hybrid_correction

      BandGap : k_point_mesh

      BandGap : material_composition

      BandGap : material_sample

      BandGap : rdf_type





        BandGap --> "0..1 _recommended_" DefinedTerm : rdf_type
        click DefinedTerm href "../../classes/DefinedTerm/"



      BandGap : smearing_broadening

      BandGap : structure_model

      BandGap : title

      BandGap : type





        BandGap --> "0..1" DefinedTerm : type
        click DefinedTerm href "../../classes/DefinedTerm/"



      BandGap : value

Inheritance

Slots

Name Cardinality and Range Description Inheritance
material_sample *
String		 Reference to the material or MaterialSample being characterised by this
calculated band gap.		 direct
structure_model *
String
 Model structure used in the band gap calculation (e.g. bulk unit cell,
surface slab, defect supercell).		 direct
smearing_broadening *
Float
 Gaussian or Lorentzian broadening applied to the simulated spectrum. direct
direct_indirect *
String		 Band gap character: "direct" (VBM and CBM at same k-point) or
"indirect" (VBM and CBM at different k-points).		 direct
experimental_reference *
Float
 Experimental band gap value used for benchmarking the calculation. direct
gw_hybrid_correction *
Boolean		 Whether a many-body GW correction or hybrid functional (e.g. HSE06)
was applied to correct the DFT band gap underestimation.		 direct
excitonic_correction *
Float
 Excitonic correction (from Bethe-Salpeter equation) applied to the
optical band gap.		 direct
material_composition *
String
 Chemical composition of the simulated material (e.g. "Fe2O3", "Pt/CeO2").
Use empirical formula or SMILES for molecular systems.		 MaterialDescriptorMixin
crystal_structure *
String
 Crystal structure of the simulated material, including space group and
lattice parameters (e.g. "Fm-3m, a=3.92 Å for Pt").		 MaterialDescriptorMixin
energy_cutoff *
Float
 Plane-wave kinetic energy cutoff for the basis set expansion. DFTSettingsMixin
convergence_criteria *
String		 Convergence thresholds applied during self-consistent field (SCF) and/or
geometry optimisation (e.g. energy < 1e-5 eV, forces < 0.02 eV/Å).		 DFTSettingsMixin
k_point_mesh *
String
 Monkhorst-Pack k-point mesh used for Brillouin zone sampling
(e.g. "4×4×1" for a surface slab, "8×8×8" for a bulk cell).		 DFTSettingsMixin
title 0..1
String
 This slot is described in more detail within the class in which it is used. QualitativeAttribute
description 0..1
String		 This slot is described in more detail within the class in which it is used. QualitativeAttribute
value 1
String		 The slot to provide the literal value of the QualitativeAttribute. QualitativeAttribute
type 0..1
DefinedTerm		 This slot is described in more detail within the class in which it is used. ClassifierMixin
rdf_type 0..1 recommended
DefinedTerm		 The slot to specify the ontology class that is instantiated by an entity. ClassifierMixin

Identifier and Mapping Information

Schema Source

  • from schema: https://w3id.org/nfdi4cat/coremeta4cat

Mappings

Mapping Type Mapped Value
self coremeta4cat:BandGap
native coremeta4cat:BandGap

LinkML Source

Direct

name: BandGap
description: 'Electronic band gap and its character (direct/indirect), with optional

  many-body (GW) or excitonic corrections. Critical for photocatalyst

  and semiconductor catalyst screening.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: CalculatedProperty
mixins:
- MaterialDescriptorMixin
- DFTSettingsMixin
slots:
- material_sample
- structure_model
- smearing_broadening
- direct_indirect
- experimental_reference
- gw_hybrid_correction
- excitonic_correction
class_uri: coremeta4cat:BandGap

Induced

name: BandGap
description: 'Electronic band gap and its character (direct/indirect), with optional

  many-body (GW) or excitonic corrections. Critical for photocatalyst

  and semiconductor catalyst screening.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: CalculatedProperty
mixins:
- MaterialDescriptorMixin
- DFTSettingsMixin
attributes:
  material_sample:
    name: material_sample
    description: 'Reference to the material or MaterialSample being characterised
      by this

      calculated band gap.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: VOC4CAT:0005056
    alias: material_sample
    owner: BandGap
    domain_of:
    - BandGap
    range: string
    multivalued: true
  structure_model:
    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
    owner: BandGap
    domain_of:
    - BandGap
    range: string
    multivalued: true
  smearing_broadening:
    name: smearing_broadening
    description: Gaussian or Lorentzian broadening applied to the simulated spectrum.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:smearing_broadening
    alias: smearing_broadening
    owner: BandGap
    domain_of:
    - BandGap
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  direct_indirect:
    name: direct_indirect
    description: 'Band gap character: "direct" (VBM and CBM at same k-point) or

      "indirect" (VBM and CBM at different k-points).'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:direct_indirect
    alias: direct_indirect
    owner: BandGap
    domain_of:
    - BandGap
    range: string
    multivalued: true
  experimental_reference:
    name: experimental_reference
    description: Experimental band gap value used for benchmarking the calculation.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat: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: 'Whether a many-body GW correction or hybrid functional (e.g. HSE06)

      was applied to correct the DFT band gap underestimation.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:gw_hybrid_correction
    alias: gw_hybrid_correction
    owner: BandGap
    domain_of:
    - BandGap
    range: boolean
    multivalued: true
  excitonic_correction:
    name: excitonic_correction
    description: 'Excitonic correction (from Bethe-Salpeter equation) applied to the

      optical band gap.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:excitonic_correction
    alias: excitonic_correction
    owner: BandGap
    domain_of:
    - BandGap
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  material_composition:
    name: material_composition
    description: 'Chemical composition of the simulated material (e.g. "Fe2O3", "Pt/CeO2").

      Use empirical formula or SMILES for molecular systems.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:material_composition
    alias: material_composition
    owner: BandGap
    domain_of:
    - MaterialDescriptorMixin
    range: string
    multivalued: true
  crystal_structure:
    name: crystal_structure
    description: 'Crystal structure of the simulated material, including space group
      and

      lattice parameters (e.g. "Fm-3m, a=3.92 Å for Pt").'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: SIO:001100
    alias: crystal_structure
    owner: BandGap
    domain_of:
    - MaterialDescriptorMixin
    range: string
    multivalued: true
  energy_cutoff:
    name: energy_cutoff
    description: Plane-wave kinetic energy cutoff for the basis set expansion.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:energy_cutoff
    alias: energy_cutoff
    owner: BandGap
    domain_of:
    - DFTSettingsMixin
    - DFT
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  convergence_criteria:
    name: convergence_criteria
    description: 'Convergence thresholds applied during self-consistent field (SCF)
      and/or

      geometry optimisation (e.g. energy < 1e-5 eV, forces < 0.02 eV/Å).'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:convergence_criteria
    alias: convergence_criteria
    owner: BandGap
    domain_of:
    - DFTSettingsMixin
    - DFT
    range: string
    multivalued: true
  k_point_mesh:
    name: k_point_mesh
    description: 'Monkhorst-Pack k-point mesh used for Brillouin zone sampling

      (e.g. "4×4×1" for a surface slab, "8×8×8" for a bulk cell).'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:k_point_mesh
    alias: k_point_mesh
    owner: BandGap
    domain_of:
    - DFTSettingsMixin
    range: string
    multivalued: true
  title:
    name: title
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:title
    alias: title
    owner: BandGap
    domain_of:
    - Activity
    - AgenticEntity
    - Any
    - Attribution
    - Catalogue
    - CatalogueRecord
    - ChecksumAlgorithm
    - Concept
    - ConceptScheme
    - DataService
    - Dataset
    - DatasetSeries
    - DefinedTerm
    - Distribution
    - Document
    - Entity
    - Frequency
    - Geometry
    - Identifier
    - LegalResource
    - LicenseDocument
    - LinguisticSystem
    - MediaType
    - MediaTypeOrExtent
    - PeriodOfTime
    - Plan
    - Policy
    - ProvenanceStatement
    - QualitativeAttribute
    - QuantitativeAttribute
    - Resource
    - RightsStatement
    - Role
    - Standard
    - SupportiveEntity
    - Surrounding
    - TimeInstant
    range: string
  description:
    name: description
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:description
    alias: description
    owner: BandGap
    domain_of:
    - Activity
    - AgenticEntity
    - Any
    - Attribution
    - Catalogue
    - CatalogueRecord
    - ChecksumAlgorithm
    - Concept
    - ConceptScheme
    - DataService
    - Dataset
    - DatasetSeries
    - Distribution
    - Document
    - Entity
    - Frequency
    - Geometry
    - Identifier
    - LegalResource
    - LicenseDocument
    - LinguisticSystem
    - MediaType
    - MediaTypeOrExtent
    - PeriodOfTime
    - Plan
    - Policy
    - ProvenanceStatement
    - QualitativeAttribute
    - QuantitativeAttribute
    - Resource
    - RightsStatement
    - Role
    - Standard
    - SupportiveEntity
    - Surrounding
    - TimeInstant
    range: string
  value:
    name: value
    description: The slot to provide the literal value of the QualitativeAttribute.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: prov:value
    alias: value
    owner: BandGap
    domain_of:
    - QualitativeAttribute
    - QuantitativeAttribute
    range: string
    required: true
  type:
    name: type
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:type
    alias: type
    owner: BandGap
    domain_of:
    - Agent
    - ClassifierMixin
    - Dataset
    - LicenseDocument
    range: DefinedTerm
    inlined: true
  rdf_type:
    name: rdf_type
    description: The slot to specify the ontology class that is instantiated by an
      entity.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: rdf:type
    alias: rdf_type
    owner: BandGap
    domain_of:
    - ClassifierMixin
    range: DefinedTerm
    recommended: true
    inlined: true
class_uri: coremeta4cat:BandGap