httk property definitionsProperty definitions using the OPTIMADE property definition format, hosted by httk
This page documents an OPTIMADE Property Definition. See https://schemas.optimade.org/ for more information.
ID: https://schemas.httk.org/defs/v0.1/properties/electronic/electronic_density_of_states
Definition name: electronic_density_of_states
Property name: Electronic density of states
Description: Electronic density of states of a simulation cell.
Type: dictionary
Implementation requirements:
- Support: OPTIONAL support in implementations, i.e., MAY be null.
All lists share the dimension _httk_dim_energies; energies gives the energy of each entry.
Requirements/Conventions:
energies (eV) are on the absolute energy scale of the calculation.density (eV^-1) is the number of electronic states per eV per simulation cell, summed over spin.integrated_density (dimensionless) is the number of states per cell integrated from the lowest energy.A null value means the quantity is not available or not recorded.
Examples:
JSON definition:
{
"$id": "https://schemas.httk.org/defs/v0.1/properties/electronic/electronic_density_of_states",
"$schema": "https://schemas.optimade.org/meta/v1.3/optimade/property_definition.json",
"title": "Electronic density of states",
"x-optimade-type": "dictionary",
"x-optimade-definition": {
"kind": "property",
"version": "0.1.0",
"format": "1.3",
"name": "electronic_density_of_states",
"label": "electronic_density_of_states_electronic_httk"
},
"x-optimade-unit": "inapplicable",
"x-optimade-unit-definitions": [
{
"$id": "https://schemas.optimade.org/defs/v1.2/units/si/general/electronvolt",
"title": "electron volt",
"symbol": "eV",
"display-symbol": "eV",
"description": "A unit of energy that representing the kinetic energy acquired by an electron as it accelerates through a 1 volt potential difference in a vacuum using the current, or one of the historical, definitions given in the editions of the International System of Units (SI).\n\nThe electronvolt unit appears in the International System of Units (SI), 1st ed. (1970) defined as \"1 electronvolt is the energy acquired by an electron after traversing a potential difference of 1 V in a vacuum; 1 eV = 1.60219\u00d710\u207b\u00b9\u2079 J approximately.\"\nThis definition makes the unit equal to 1 volt times the value of the elementary charge.\nIn the 2019 redefinition of the SI units the elementary charge is exactly 1.602176634\u00b710\u207b\u00b9\u2079 C, making the electron volt exactly equal to 1.602176634\u00b710\u207b\u00b9\u2079 J.\nThe International System of Units (SI), 9th ed. (2019) accordingly notes the exact relationship with the SI 2019 derived unit joule as \"1 eV = 1.602176634\u00b710\u207b\u00b9\u2079 J\" but retains the definition from 1970 in a footnote.\n\nThe unit is categorized in the International System of Units (SI), 9th ed. (2019) as \"Non-SI units accepted for use with the SI units\".\n\nThis is a generalized definition taken to reference the current, or one of the historical, SI unit definitions.\nThis definition is intended for situations when it is not possible to be more precise, e.g., in contexts where data have been collected that uses different historical SI definitions.",
"compatibility": [
"https://schemas.optimade.org/defs/v1.2/units/si/1970/accepted/electronvolt",
"https://schemas.optimade.org/defs/v1.2/units/si/1983/accepted/electronvolt",
"https://schemas.optimade.org/defs/v1.2/units/si/2019/accepted/electronvolt"
],
"resources": [
{
"relation": "Definition in the International System of Units (SI), 9th Edition",
"resource-id": "https://www.bipm.org/en/publications/si-brochure"
},
{
"relation": "Wikipedia article describing the unit",
"resource-id": "https://en.wikipedia.org/wiki/Electronvolt"
}
],
"approximate-relations": [
{
"base-units": [
{
"symbol": "V",
"id": "https://schemas.optimade.org/defs/v1.2/units/si/general/volt"
},
{
"symbol": "e",
"id": "https://schemas.optimade.org/defs/v1.2/constants/codata/2018/electromagnetic/elementarycharge"
}
],
"base-units-expression": "e*V"
}
],
"x-optimade-definition": {
"label": "electronvolt_si_general",
"kind": "unit",
"format": "1.2",
"version": "1.2.0",
"name": "electronvolt"
}
}
],
"x-optimade-requirements": {
"support": "may",
"sortable": false,
"query-support": "none"
},
"type": [
"object",
"null"
],
"required": [
"energies",
"density",
"integrated_density"
],
"description": "Electronic density of states of a simulation cell.\n\nAll lists share the dimension `_httk_dim_energies`; `energies` gives the energy of each entry.\n\n**Requirements/Conventions**:\n\n- `energies` (eV) are on the absolute energy scale of the calculation.\n- `density` (eV^-1) is the number of electronic states per eV per simulation cell, summed over spin.\n- `integrated_density` (dimensionless) is the number of states per cell integrated from the lowest energy.\n\nA null value means the quantity is not available or not recorded.",
"properties": {
"energies": {
"x-optimade-type": "list",
"x-optimade-unit": "inapplicable",
"x-optimade-dimensions": {
"names": [
"_httk_dim_energies"
],
"sizes": [
null
]
},
"type": [
"array"
],
"items": {
"x-optimade-type": "float",
"x-optimade-unit": "eV",
"type": [
"number"
]
}
},
"density": {
"x-optimade-type": "list",
"x-optimade-unit": "inapplicable",
"x-optimade-dimensions": {
"names": [
"_httk_dim_energies"
],
"sizes": [
null
]
},
"type": [
"array"
],
"items": {
"x-optimade-type": "float",
"x-optimade-unit": "eV^-1",
"type": [
"number"
]
}
},
"integrated_density": {
"x-optimade-type": "list",
"x-optimade-unit": "inapplicable",
"x-optimade-dimensions": {
"names": [
"_httk_dim_energies"
],
"sizes": [
null
]
},
"type": [
"array"
],
"items": {
"x-optimade-type": "float",
"x-optimade-unit": "dimensionless",
"type": [
"number"
]
}
}
}
}