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/defects/charged_defect_formation_energy
Definition name: charged_defect_formation_energy
Property name: Charged defect formation energy
Description: The formation energy of a charged point defect in one charge state, in electronvolt, together with all quantities that entered it. List members elements, atom_changes and chemical_potentials are parallel lists sharing the dimension _httk_dim_elements, since dictionaries cannot have free-form keys; they MUST have equal length.
E_f = E_def - E_host - sum_i n_i mu_i + q (E_F + E_VBM + dV) + E_corr.
A null value means the quantity is not available or not recorded.
Type: dictionary
Implementation requirements:
- Support: OPTIONAL support in implementations, i.e., MAY be null.
Examples:
JSON definition:
{
"$id": "https://schemas.httk.org/defs/v0.1/properties/defects/charged_defect_formation_energy",
"$schema": "https://schemas.optimade.org/meta/v1.3/optimade/property_definition.json",
"title": "Charged defect formation energy",
"x-optimade-type": "dictionary",
"x-optimade-definition": {
"kind": "property",
"version": "0.1.0",
"format": "1.3",
"name": "charged_defect_formation_energy",
"label": "charged_defect_formation_energy_defects_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"
],
"description": "The formation energy of a charged point defect in one charge state, in electronvolt, together with all quantities that entered it. List members `elements`, `atom_changes` and `chemical_potentials` are parallel lists sharing the dimension `_httk_dim_elements`, since dictionaries cannot have free-form keys; they MUST have equal length.\nE_f = E_def - E_host - sum_i n_i mu_i + q (E_F + E_VBM + dV) + E_corr.\nA null value means the quantity is not available or not recorded.",
"required": [
"charge",
"energy",
"fermi_level",
"vbm",
"alignment",
"correction",
"elements",
"atom_changes",
"chemical_potentials"
],
"properties": {
"charge": {
"x-optimade-type": "integer",
"x-optimade-unit": "dimensionless",
"type": [
"integer"
],
"description": "Charge state q, in units of the elementary charge; positive when electrons are removed from the neutral defect."
},
"energy": {
"x-optimade-type": "float",
"x-optimade-unit": "eV",
"type": [
"number"
],
"description": "Formation energy E_f = E_def - E_host - sum_i n_i mu_i + q (E_F + E_VBM + dV) + E_corr, with n_i the entries of `atom_changes`, mu_i the `chemical_potentials`, E_F = `fermi_level`, E_VBM = `vbm`, dV = `alignment` and E_corr = `correction`."
},
"fermi_level": {
"x-optimade-type": "float",
"x-optimade-unit": "eV",
"type": [
"number"
],
"description": "Fermi level E_F at which the formation energy is evaluated, relative to the valence-band maximum (the alignment dV is not included in it)."
},
"vbm": {
"x-optimade-type": "float",
"x-optimade-unit": "eV",
"type": [
"number"
],
"description": "Valence-band maximum E_VBM of the host, on the energy scale of the defect and host total energies of the calculation."
},
"alignment": {
"x-optimade-type": "float",
"x-optimade-unit": "eV",
"type": [
"number"
],
"description": "Potential alignment dV = V_def(far) - V_host(far), the difference of the electrostatic potential far from the defect and in the host."
},
"correction": {
"x-optimade-type": "float",
"x-optimade-unit": "eV",
"type": [
"number"
],
"description": "Finite-size or electrostatic correction E_corr as supplied. By convention, a correction that already contains the term -q dV is recorded with `alignment` 0, so the alignment is not counted twice."
},
"elements": {
"x-optimade-type": "list",
"x-optimade-unit": "inapplicable",
"x-optimade-dimensions": {
"names": [
"_httk_dim_elements"
],
"sizes": [
null
]
},
"type": [
"array"
],
"description": "Element symbols the atom changes and chemical potentials refer to, in order.",
"items": {
"x-optimade-type": "string",
"x-optimade-unit": "inapplicable",
"type": [
"string"
],
"description": "One element symbol."
}
},
"atom_changes": {
"x-optimade-type": "list",
"x-optimade-unit": "inapplicable",
"x-optimade-dimensions": {
"names": [
"_httk_dim_elements"
],
"sizes": [
null
]
},
"type": [
"array"
],
"description": "Number of atoms of each element in `elements` added to the host to form the defect cell (+1 = one atom added, -1 = one atom removed).",
"items": {
"x-optimade-type": "integer",
"x-optimade-unit": "dimensionless",
"type": [
"integer"
],
"description": "Atom change of one element."
}
},
"chemical_potentials": {
"x-optimade-type": "list",
"x-optimade-unit": "inapplicable",
"x-optimade-dimensions": {
"names": [
"_httk_dim_elements"
],
"sizes": [
null
]
},
"type": [
"array"
],
"description": "Absolute per-atom chemical potential mu_i of each element in `elements`, on the same total-energy scale as the host and defect energies.",
"items": {
"x-optimade-type": "float",
"x-optimade-unit": "eV",
"type": [
"number"
],
"description": "Chemical potential of one element."
}
}
}
}