Class: ElectronicStructure

Electronic structure property

classDiagram class ElectronicStructure click ElectronicStructure href "../ElectronicStructure/" CalculatedProperty <|-- ElectronicStructure click CalculatedProperty href "../CalculatedProperty/" ElectronicStructure : band_path ElectronicStructure : crystal_structure ElectronicStructure : energy_cutoff ElectronicStructure : fermi_energy ElectronicStructure : identifier ElectronicStructure : k_point_mesh ElectronicStructure : material_composition ElectronicStructure : smearing_method ElectronicStructure : spin_polarized

Inheritance

CatCoreEntity
- CalculatedProperty
  - ElectronicStructure

Slots

Name	Cardinality and Range	Description	Inheritance
material_composition	* String	Material composition	direct
crystal_structure	* String	Crystal structure (space group, lattice parameters)	direct
k_point_mesh	* String	k-point mesh for sampling	direct
energy_cutoff	* Float	Energy cutoff for plane wave basis	direct
smearing_method	* String	Smearing method and width	direct
spin_polarized	* Boolean	Spin-polarized calculation	direct
band_path	* String	Band path used	direct
fermi_energy	* Float	Fermi energy	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:ElectronicStructure
native	catcore:ElectronicStructure

LinkML Source

Direct

name: ElectronicStructure
description: Electronic structure property
from_schema: https://w3id.org/nfdi4cat/catcore
is_a: CalculatedProperty
slots:
- material_composition
- crystal_structure
- k_point_mesh
- energy_cutoff
- smearing_method
- spin_polarized
- band_path
- fermi_energy
class_uri: catcore:ElectronicStructure

Induced

name: ElectronicStructure
description: Electronic structure 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: ElectronicStructure
    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: ElectronicStructure
    domain_of:
    - DielectricTensors
    - PhononDispersion
    - EquationsOfState
    - AqueousStability
    - ElectronicStructure
    - Ferroelectrics
    range: string
    multivalued: true
  k_point_mesh:
    name: k_point_mesh
    description: k-point mesh for sampling
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:k_point_mesh
    alias: k_point_mesh
    owner: ElectronicStructure
    domain_of:
    - DielectricTensors
    - EquationsOfState
    - ElectronicStructure
    - BandGap
    range: string
    multivalued: true
  energy_cutoff:
    name: energy_cutoff
    description: Energy cutoff for plane wave basis
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:energy_cutoff
    alias: energy_cutoff
    owner: ElectronicStructure
    domain_of:
    - DFT
    - DielectricTensors
    - EquationsOfState
    - ElectronicStructure
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  smearing_method:
    name: smearing_method
    description: Smearing method and width
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:smearing_method
    alias: smearing_method
    owner: ElectronicStructure
    domain_of:
    - ElectronicStructure
    range: string
    multivalued: true
  spin_polarized:
    name: spin_polarized
    description: Spin-polarized calculation
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:spin_polarized
    alias: spin_polarized
    owner: ElectronicStructure
    domain_of:
    - ElectronicStructure
    range: boolean
    multivalued: true
  band_path:
    name: band_path
    description: Band path used
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:band_path
    alias: band_path
    owner: ElectronicStructure
    domain_of:
    - ElectronicStructure
    range: string
    multivalued: true
  fermi_energy:
    name: fermi_energy
    description: Fermi energy
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:fermi_energy
    alias: fermi_energy
    owner: ElectronicStructure
    domain_of:
    - ElectronicStructure
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  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: ElectronicStructure
    domain_of:
    - CatCoreEntity
    range: string
class_uri: catcore:ElectronicStructure