Slot: k_point_mesh

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

(e.g. "4x4x1" for a surface slab, "8x8x8" for a bulk cell).

URI: coremeta4cat:k_point_mesh Alias: k_point_mesh

Inheritance

• has_qualitative_attribute
  • k_point_mesh

Applicable Classes

Name	Description	Modifies Slot
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
DFTSettingsMixin	Mixin providing plane-wave DFT numerical settings shared by CalculatedProperty subclasses that are computed with periodic DFT (DielectricTensors, EquationsOfState, ElectronicStructure, BandGap).	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
DielectricTensors	Dielectric tensor computed from density functional perturbation theory (DFPT). Characterises the optical and static dielectric response of a material.	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

Properties

• Range: String

• Multivalued: True

• Recommended: 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. "4x4x1" for a surface slab, "8x8x8" for a bulk cell).'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
is_a: has_qualitative_attribute
slot_uri: coremeta4cat:k_point_mesh
alias: k_point_mesh
domain_of:
- DFTSettingsMixin
range: string
recommended: true
multivalued: true
inlined: true
inlined_as_list: true