Slot: spin_polarized

Whether the electronic structure calculation is spin-polarized

(accounts for spin-up and spin-down electrons separately).

URI: coremeta4cat:spin_polarized Alias: spin_polarized

Inheritance

• has_qualitative_attribute
  • spin_polarized

Applicable Classes

Name	Description	Modifies Slot
ElectronicStructure	Electronic band structure and density of states, characterising the electronic properties of a catalyst relevant to activity descriptors (d-band centre, band gap, Fermi energy).	no

Properties

• Range: Boolean

• Multivalued: True

• Recommended: True

Identifier and Mapping Information

Schema Source

• from schema: https://w3id.org/nfdi4cat/coremeta4cat

Mappings

Mapping Type	Mapped Value
self	coremeta4cat:spin_polarized
native	coremeta4cat:spin_polarized

LinkML Source

name: spin_polarized
description: 'Whether the electronic structure calculation is spin-polarized

  (accounts for spin-up and spin-down electrons separately).'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
is_a: has_qualitative_attribute
slot_uri: coremeta4cat:spin_polarized
alias: spin_polarized
domain_of:
- ElectronicStructure
range: boolean
recommended: true
multivalued: true
inlined: true
inlined_as_list: true