Class: PhononDispersion

Phonon dispersion property

classDiagram class PhononDispersion click PhononDispersion href "../PhononDispersion/" CalculatedProperty <|-- PhononDispersion click CalculatedProperty href "../CalculatedProperty/" PhononDispersion : crystal_structure PhononDispersion : force_constant_method PhononDispersion : identifier PhononDispersion : imaginary_modes PhononDispersion : kq_point_mesh PhononDispersion : material_composition PhononDispersion : smearing_parameter

Inheritance

CatCoreEntity
- CalculatedProperty
  - PhononDispersion

Slots

Name	Cardinality and Range	Description	Inheritance
material_composition	* String	Material composition	direct
crystal_structure	* String	Crystal structure (space group, lattice parameters)	direct
force_constant_method	* String	Force constant calculation method	direct
kq_point_mesh	* String	k/q-point mesh for phonons	direct
smearing_parameter	* Float	Smearing/broadening parameter	direct
imaginary_modes	* Boolean	Imaginary modes present	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:PhononDispersion
native	catcore:PhononDispersion

LinkML Source

Direct

name: PhononDispersion
description: Phonon dispersion property
from_schema: https://w3id.org/nfdi4cat/catcore
is_a: CalculatedProperty
slots:
- material_composition
- crystal_structure
- force_constant_method
- kq_point_mesh
- smearing_parameter
- imaginary_modes
class_uri: catcore:PhononDispersion

Induced

name: PhononDispersion
description: Phonon dispersion property
from_schema: https://w3id.org/nfdi4cat/catcore
is_a: CalculatedProperty
attributes:
  material_composition:
    name: material_composition
    description: Material composition
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:material_composition
    alias: material_composition
    owner: PhononDispersion
    domain_of:
    - DielectricTensors
    - PhononDispersion
    - EquationsOfState
    - AqueousStability
    - GrainBoundaries
    - ElectronicStructure
    - Ferroelectrics
    range: string
    multivalued: true
  crystal_structure:
    name: crystal_structure
    description: Crystal structure (space group, lattice parameters)
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: SIO:001100
    alias: crystal_structure
    owner: PhononDispersion
    domain_of:
    - DielectricTensors
    - PhononDispersion
    - EquationsOfState
    - AqueousStability
    - ElectronicStructure
    - Ferroelectrics
    range: string
    multivalued: true
  force_constant_method:
    name: force_constant_method
    description: Force constant calculation method
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore: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 phonons
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:kq_point_mesh
    alias: kq_point_mesh
    owner: PhononDispersion
    domain_of:
    - PhononDispersion
    range: string
    multivalued: true
  smearing_parameter:
    name: smearing_parameter
    description: Smearing/broadening parameter
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:smearing_parameter
    alias: smearing_parameter
    owner: PhononDispersion
    domain_of:
    - PhononDispersion
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  imaginary_modes:
    name: imaginary_modes
    description: Imaginary modes present
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:imaginary_modes
    alias: imaginary_modes
    owner: PhononDispersion
    domain_of:
    - PhononDispersion
    range: boolean
    multivalued: true
  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: PhononDispersion
    domain_of:
    - CatCoreEntity
    range: string
class_uri: catcore:PhononDispersion