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
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
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
slot_uri: coremeta4cat:spin_polarized
alias: spin_polarized
domain_of:
- ElectronicStructure
range: boolean
multivalued: true