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{
"updated": "2025-01-16T14:35:15.793329+00:00",
"metadata": {
"version": 1,
"conceptrecid": "2424",
"_oai": {
"id": "oai:materialscloud.org:2425"
},
"owner": 437,
"contributors": [
{
"familyname": "L\u00f6fgren",
"affiliations": [
"Applied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Lule\u00e5 University of Technology, Lule\u00e5 97187, Sweden"
],
"givennames": "Robin"
},
{
"familyname": "Sopiha",
"givennames": "Kostiantyn",
"affiliations": [
"Division of Solar Cell Technology, Department of Materials Science and Engineering, Uppsala University, Uppsala 75237, Sweden"
],
"email": "kostiantyn.sopiha@gmail.com"
},
{
"familyname": "\u00d6berg",
"affiliations": [
"Applied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Lule\u00e5 University of Technology, Lule\u00e5 97187, Sweden"
],
"givennames": "Sven"
},
{
"familyname": "Larsson",
"givennames": "Andreas",
"affiliations": [
"Applied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Lule\u00e5 University of Technology, Lule\u00e5 97187, Sweden"
],
"email": "andreas.1.larsson@ltu.se"
}
],
"edited_by": 576,
"title": "Neutral supercells for charged impurities by explicit acceptor/donor compensation - defects in diamond",
"status": "published",
"license_addendum": null,
"keywords": [
"Compensating defect",
"NV-center",
"SiV-center",
"Jellium counter-charge"
],
"is_last": true,
"id": "2425",
"description": "To investigate charged defects in gapped materials by first-principles calculations, they must be charged by either adding/removing electrons or compensating donors/acceptors. The former approach is more common, but it is not without drawbacks. We tested the latter method for a collection of model systems consisting of charge-compensated point defects in diamond (NV/SiV-centers, substitutional nitrogen/phosphorous/oxygen/sulfur donors, and substitutional boron/beryllium acceptors), comparing the geometrical and electronic properties of the compensated defect pairs with those of the individual defects in charged supercells. We find that the charging by explicit donors/acceptors works well and can be advantageous if properly designed, although interpretation of the results can be challenging. In this archive, we share the final optimized geometries of all studied structural models (in CIF format).",
"mcid": "2025.12",
"doi": "10.24435/materialscloud:wg-5h",
"publication_date": "Jan 16, 2025, 15:35:15",
"license": "Creative Commons Attribution 4.0 International",
"_files": [
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"size": 27162,
"description": "Pristine diamond supercell",
"key": "pristine.CIF"
},
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"size": 27173,
"description": "Acceptor-B model (1- charge state)",
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},
{
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"size": 27178,
"description": "Acceptor-Be model (1- charge state)",
"key": "Be_(1-).CIF"
},
{
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"size": 27178,
"description": "Acceptor-Be model (2- charge state)",
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},
{
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"size": 27173,
"description": "Donor-N model (1+ charge state)",
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},
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"description": "Donor-O model (1+ charge state)",
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"description": "Donor-O model (2+ charge state)",
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},
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},
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"size": 27173,
"description": "Donor-S model (2+ charge state)",
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},
{
"checksum": "md5:9ea8ec99ede8ccc5a263342fd6970de1",
"size": 27121,
"description": "NV-center model (1+ charge state)",
"key": "NV_(1+).CIF"
},
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"size": 27121,
"description": "NV-center model (1- charge state, point A)",
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"description": "NV-center model (1- charge state, point B)",
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"description": "NV-center model (1- charge state, point C)",
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"description": "NV-center model (1- charge state, point D)",
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"size": 27183,
"description": "Be-O model (parallel-spin configuration)",
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"description": "Be-S model",
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"size": 27185,
"description": "N-Be-N model",
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{
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"description": "SiV-center model (1- charge state, initial PBE-relaxed geometry)",
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},
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"description": "SiV-center model (1- charge state, HSE06-relaxed geometry)",
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},
{
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"size": 27126,
"description": "SiV-center model (1- charge state, PBE-relaxed geometry after HSE06 optimization)",
"key": "SiV_(1-;PBE_after_HSE06).CIF"
},
{
"checksum": "md5:f6dfde42b3d7cc78b58fc88e11ed408d",
"size": 27131,
"description": "SiV-N model (initial PBE-relaxed geometry)",
"key": "SiV-N_(PBE_initial).CIF"
},
{
"checksum": "md5:14a1d7d38734e00fe91481cde1683fc7",
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"description": "SiV-N model (HSE06-relaxed geometry)",
"key": "SiV-N_(HSE06).CIF"
},
{
"checksum": "md5:4b9c93cd29419f4dead1efff172df066",
"size": 27131,
"description": "SiV-N model (PBE-relaxed geometry after HSE06 optimization)",
"key": "SiV-N_(PBE_after_HSE06).CIF"
}
],
"references": [
{
"type": "Journal reference",
"citation": "R. L\u00f6fgren, K. V. Sopiha, S. \u00d6berg, and J. A. Larsson, Comp. Mat. Sci. (accepted)",
"doi": "10.1016/j.commatsci.2025.113685",
"comment": "Paper in which the structures are described and analysed"
}
]
},
"id": "2425",
"created": "2024-10-25T21:13:10.672405+00:00",
"revision": 7
}