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Class: DielectricTensors

Dielectric tensor computed from density functional perturbation theory (DFPT).

Characterises the optical and static dielectric response of a material.

URI: coremeta4cat:DielectricTensors

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

      DielectricTensors : born_effective_charges

      DielectricTensors : convergence_criteria

      DielectricTensors : crystal_structure

      DielectricTensors : description

      DielectricTensors : dielectric_tensor

      DielectricTensors : energy_cutoff

      DielectricTensors : k_point_mesh

      DielectricTensors : material_composition

      DielectricTensors : rdf_type





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



      DielectricTensors : title

      DielectricTensors : type





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



      DielectricTensors : value

Inheritance

Slots

Name Cardinality and Range Description Inheritance
dielectric_tensor *
String		 Components of the static and/or high-frequency dielectric tensor epsilon_ij,
computed from DFPT.		 direct
born_effective_charges *
String
 Born effective charge tensors Z*_ij for each atom, describing how
the polarization changes with atomic displacements.		 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:DielectricTensors
native coremeta4cat:DielectricTensors

LinkML Source

Direct

name: DielectricTensors
description: 'Dielectric tensor computed from density functional perturbation theory
  (DFPT).

  Characterises the optical and static dielectric response of a material.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: CalculatedProperty
mixins:
- MaterialDescriptorMixin
- DFTSettingsMixin
slots:
- dielectric_tensor
- born_effective_charges
class_uri: coremeta4cat:DielectricTensors

Induced

name: DielectricTensors
description: 'Dielectric tensor computed from density functional perturbation theory
  (DFPT).

  Characterises the optical and static dielectric response of a material.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: CalculatedProperty
mixins:
- MaterialDescriptorMixin
- DFTSettingsMixin
attributes:
  dielectric_tensor:
    name: dielectric_tensor
    description: 'Components of the static and/or high-frequency dielectric tensor
      epsilon_ij,

      computed from DFPT.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:dielectric_tensor
    alias: dielectric_tensor
    owner: DielectricTensors
    domain_of:
    - DielectricTensors
    range: string
    multivalued: true
  born_effective_charges:
    name: born_effective_charges
    description: 'Born effective charge tensors Z*_ij for each atom, describing how

      the polarization changes with atomic displacements.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:born_effective_charges
    alias: born_effective_charges
    owner: DielectricTensors
    domain_of:
    - DielectricTensors
    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: DielectricTensors
    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: DielectricTensors
    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: DielectricTensors
    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: DielectricTensors
    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: DielectricTensors
    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: DielectricTensors
    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: DielectricTensors
    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: DielectricTensors
    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: DielectricTensors
    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: DielectricTensors
    domain_of:
    - ClassifierMixin
    range: DefinedTerm
    recommended: true
    inlined: true
class_uri: coremeta4cat:DielectricTensors