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Class: PhononDispersion

Phonon dispersion relations computed from interatomic force constants,

providing access to vibrational frequencies, thermodynamic quantities,

and dynamical stability (imaginary modes).

URI: coremeta4cat:PhononDispersion

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

      PhononDispersion : crystal_structure

      PhononDispersion : description

      PhononDispersion : force_constant_method

      PhononDispersion : imaginary_modes

      PhononDispersion : kq_point_mesh

      PhononDispersion : material_composition

      PhononDispersion : rdf_type





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



      PhononDispersion : smearing_parameter

      PhononDispersion : title

      PhononDispersion : type





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



      PhononDispersion : value

Inheritance

Slots

Name Cardinality and Range Description Inheritance
force_constant_method *
String		 Method used to compute the interatomic force constants (e.g. finite
differences / supercell method, DFPT/linear response).		 direct
kq_point_mesh *
String
 k/q-point mesh for phonon Brillouin zone sampling (e.g. "8×8×8").
Distinct from the electronic k-point mesh.		 direct
smearing_parameter *
Float
 Smearing or broadening parameter applied to the phonon density of states. direct
imaginary_modes *
Boolean		 Whether imaginary (soft) phonon modes are present in the dispersion.
Imaginary modes indicate dynamical instability of the structure.		 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:PhononDispersion
native coremeta4cat:PhononDispersion

LinkML Source

Direct

name: PhononDispersion
description: 'Phonon dispersion relations computed from interatomic force constants,

  providing access to vibrational frequencies, thermodynamic quantities,

  and dynamical stability (imaginary modes).'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: CalculatedProperty
mixins:
- MaterialDescriptorMixin
slots:
- force_constant_method
- kq_point_mesh
- smearing_parameter
- imaginary_modes
class_uri: coremeta4cat:PhononDispersion

Induced

name: PhononDispersion
description: 'Phonon dispersion relations computed from interatomic force constants,

  providing access to vibrational frequencies, thermodynamic quantities,

  and dynamical stability (imaginary modes).'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: CalculatedProperty
mixins:
- MaterialDescriptorMixin
attributes:
  force_constant_method:
    name: force_constant_method
    description: 'Method used to compute the interatomic force constants (e.g. finite

      differences / supercell method, DFPT/linear response).'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:force_constant_method
    alias: force_constant_method
    owner: PhononDispersion
    domain_of:
    - PhononDispersion
    range: string
    multivalued: true
  kq_point_mesh:
    name: kq_point_mesh
    description: 'k/q-point mesh for phonon Brillouin zone sampling (e.g. "8×8×8").

      Distinct from the electronic k-point mesh.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:kq_point_mesh
    alias: kq_point_mesh
    owner: PhononDispersion
    domain_of:
    - PhononDispersion
    range: string
    multivalued: true
  smearing_parameter:
    name: smearing_parameter
    description: Smearing or broadening parameter applied to the phonon density of
      states.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:smearing_parameter
    alias: smearing_parameter
    owner: PhononDispersion
    domain_of:
    - PhononDispersion
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  imaginary_modes:
    name: imaginary_modes
    description: 'Whether imaginary (soft) phonon modes are present in the dispersion.

      Imaginary modes indicate dynamical instability of the structure.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:imaginary_modes
    alias: imaginary_modes
    owner: PhononDispersion
    domain_of:
    - PhononDispersion
    range: boolean
    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: PhononDispersion
    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: PhononDispersion
    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: PhononDispersion
    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: PhononDispersion
    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: PhononDispersion
    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: PhononDispersion
    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: PhononDispersion
    domain_of:
    - ClassifierMixin
    range: DefinedTerm
    recommended: true
    inlined: true
class_uri: coremeta4cat:PhononDispersion