Slot: spin_polarization
Whether spin polarization (collinear magnetism) is included in the DFT
calculation. Set to true for systems containing magnetic elements.
URI: coremeta4cat:spin_polarization Alias: spin_polarization
Applicable Classes
| Name | Description | Modifies Slot |
|---|---|---|
| DFT | Density functional theory — a quantum mechanical method for calculating the electronic structure of atoms, molecules, and periodic solids. The most widely used ab initio method in computational catalysis. |
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_polarization |
| native | coremeta4cat:spin_polarization |
LinkML Source
name: spin_polarization
description: 'Whether spin polarization (collinear magnetism) is included in the DFT
calculation. Set to true for systems containing magnetic elements.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
slot_uri: coremeta4cat:spin_polarization
alias: spin_polarization
domain_of:
- DFT
range: boolean
multivalued: true