Slot: k_point_mesh

Monkhorst-Pack k-point mesh used for Brillouin zone sampling

(e.g. "4×4×1" for a surface slab, "8×8×8" for a bulk cell).

URI: coremeta4cat:k_point_mesh Alias: k_point_mesh

Applicable Classes

Name	Description	Modifies Slot
DFTSettingsMixin	Mixin providing plane-wave DFT numerical settings shared by CalculatedProperty subclasses that are computed with periodic DFT (DielectricTensors, EquationsOfState, ElectronicStructure, BandGap).	no
BandGap	Electronic band gap and its character (direct/indirect), with optional many-body (GW) or excitonic corrections. Critical for photocatalyst and semiconductor catalyst screening.	no
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
EquationsOfState	Equation of state relating energy (or enthalpy) to volume, fitted to a parametric model (e.g. Birch-Murnaghan). Used to extract equilibrium volume, bulk modulus, and its pressure derivative.	no
DielectricTensors	Dielectric tensor computed from density functional perturbation theory (DFPT). Characterises the optical and static dielectric response of a material.	no

Properties

• Range: String

• Multivalued: True

Identifier and Mapping Information

Schema Source

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

Mappings

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

LinkML Source

name: k_point_mesh
description: 'Monkhorst-Pack k-point mesh used for Brillouin zone sampling

  (e.g. "4×4×1" for a surface slab, "8×8×8" for a bulk cell).'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
slot_uri: coremeta4cat:k_point_mesh
alias: k_point_mesh
domain_of:
- DFTSettingsMixin
range: string
multivalued: true