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Class: Ferroelectrics

Ferroelectric properties computed from DFT, including spontaneous

polarization, switching barrier, and coercive field. Relevant for

ferroelectric-photocatalyst design.

URI: coremeta4cat:Ferroelectrics

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

      Ferroelectrics : coercive_field

      Ferroelectrics : crystal_structure

      Ferroelectrics : description

      Ferroelectrics : material_composition

      Ferroelectrics : polarization_direction

      Ferroelectrics : rdf_type





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



      Ferroelectrics : reference_structure

      Ferroelectrics : spontaneous_polarization

      Ferroelectrics : switching_barrier

      Ferroelectrics : temperature_dependence

      Ferroelectrics : title

      Ferroelectrics : type





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



      Ferroelectrics : value

Inheritance

Slots

Name Cardinality and Range Description Inheritance
polarization_direction *
String		 Crystallographic direction of the spontaneous electric polarization
(e.g. "[001]" for tetragonal BaTiO_3).		 direct
spontaneous_polarization *
Float
 Magnitude of the spontaneous electric polarization. direct
reference_structure *
String		 Reference (paraelectric/centrosymmetric) structure used as the zero-
polarization endpoint in the Berry-phase polarization calculation.		 direct
switching_barrier *
Float
 Energy barrier for polarization switching between equivalent states. direct
coercive_field *
Float		 Electric field required to reverse the polarization direction. direct
temperature_dependence *
String		 Description of how the ferroelectric properties vary with temperature. 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
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:Ferroelectrics
native coremeta4cat:Ferroelectrics

LinkML Source

Direct

name: Ferroelectrics
description: 'Ferroelectric properties computed from DFT, including spontaneous

  polarization, switching barrier, and coercive field. Relevant for

  ferroelectric-photocatalyst design.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: CalculatedProperty
mixins:
- MaterialDescriptorMixin
slots:
- polarization_direction
- spontaneous_polarization
- reference_structure
- switching_barrier
- coercive_field
- temperature_dependence
class_uri: coremeta4cat:Ferroelectrics

Induced

name: Ferroelectrics
description: 'Ferroelectric properties computed from DFT, including spontaneous

  polarization, switching barrier, and coercive field. Relevant for

  ferroelectric-photocatalyst design.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: CalculatedProperty
mixins:
- MaterialDescriptorMixin
attributes:
  polarization_direction:
    name: polarization_direction
    description: 'Crystallographic direction of the spontaneous electric polarization

      (e.g. "[001]" for tetragonal BaTiO_3).'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:polarization_direction
    alias: polarization_direction
    owner: Ferroelectrics
    domain_of:
    - Ferroelectrics
    range: string
    multivalued: true
  spontaneous_polarization:
    name: spontaneous_polarization
    description: Magnitude of the spontaneous electric polarization.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:spontaneous_polarization
    alias: spontaneous_polarization
    owner: Ferroelectrics
    domain_of:
    - Ferroelectrics
    range: float
    multivalued: true
    unit:
      ucum_code: uC/cm2
  reference_structure:
    name: reference_structure
    description: 'Reference (paraelectric/centrosymmetric) structure used as the zero-

      polarization endpoint in the Berry-phase polarization calculation.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:reference_structure
    alias: reference_structure
    owner: Ferroelectrics
    domain_of:
    - Ferroelectrics
    range: string
    multivalued: true
  switching_barrier:
    name: switching_barrier
    description: Energy barrier for polarization switching between equivalent states.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:switching_barrier
    alias: switching_barrier
    owner: Ferroelectrics
    domain_of:
    - Ferroelectrics
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  coercive_field:
    name: coercive_field
    description: Electric field required to reverse the polarization direction.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:coercive_field
    alias: coercive_field
    owner: Ferroelectrics
    domain_of:
    - Ferroelectrics
    range: float
    multivalued: true
    unit:
      ucum_code: kV/cm
  temperature_dependence:
    name: temperature_dependence
    description: Description of how the ferroelectric properties vary with temperature.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:temperature_dependence
    alias: temperature_dependence
    owner: Ferroelectrics
    domain_of:
    - Ferroelectrics
    range: string
    multivalued: true
  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: Ferroelectrics
    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: Ferroelectrics
    domain_of:
    - MaterialDescriptorMixin
    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: Ferroelectrics
    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: Ferroelectrics
    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: Ferroelectrics
    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: Ferroelectrics
    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: Ferroelectrics
    domain_of:
    - ClassifierMixin
    range: DefinedTerm
    recommended: true
    inlined: true
class_uri: coremeta4cat:Ferroelectrics