{"id":"https://openalex.org/W2011892196","doi":"https://doi.org/10.1103/physrevb.43.12494","title":"Formation energies, electronic structure, and hyperfine fields of chalcogen point defects and defect pairs in silicon","display_name":"Formation energies, electronic structure, and hyperfine fields of chalcogen point defects and defect pairs in silicon","publication_year":1991,"publication_date":"1991-05-15","ids":{"openalex":"https://openalex.org/W2011892196","doi":"https://doi.org/10.1103/physrevb.43.12494","mag":"2011892196","pmid":"https://pubmed.ncbi.nlm.nih.gov/9997050"},"language":"en","primary_location":{"id":"doi:10.1103/physrevb.43.12494","doi":"https://doi.org/10.1103/physrevb.43.12494","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.43.12494","pdf_url":null,"source":{"id":"https://openalex.org/S4210174675","display_name":"Physical review. B, Condensed matter","issn_l":"0163-1829","issn":["0163-1829","1095-3795"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","ki-jl-2"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5082955209","display_name":"H. Overhof","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I206945453","display_name":"Paderborn University","ror":"https://ror.org/058kzsd48","country_code":"DE","type":"education","lineage":["https://openalex.org/I206945453"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"H. Overhof","raw_affiliation_strings":["Universit\u00e4t Paderborn, Warburger Strasse 100, D-4790 Paderborn, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universit\u00e4t Paderborn, Warburger Strasse 100, D-4790 Paderborn, Germany","institution_ids":["https://openalex.org/I206945453"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067145443","display_name":"Matthias Scheffler","orcid":"https://orcid.org/0000-0002-1280-9873","observed_orcids":["https://orcid.org/0000-0002-1280-9873"]},"institutions":[{"id":"https://openalex.org/I149899117","display_name":"Max Planck Society","ror":"https://ror.org/01hhn8329","country_code":"DE","type":"nonprofit","lineage":["https://openalex.org/I149899117"]},{"id":"https://openalex.org/I206945453","display_name":"Paderborn University","ror":"https://ror.org/058kzsd48","country_code":"DE","type":"education","lineage":["https://openalex.org/I206945453"]},{"id":"https://openalex.org/I2800875726","display_name":"Fritz Haber Institute of the Max Planck Society","ror":"https://ror.org/03k9qs827","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I2800875726"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"M. Scheffler","raw_affiliation_strings":["Universit\u00e4t Paderborn, Warburger Strasse 100, D-4790 Paderborn, Germany","Theory, Fritz Haber Institute, Max Planck Society"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universit\u00e4t Paderborn, Warburger Strasse 100, D-4790 Paderborn, Germany","institution_ids":["https://openalex.org/I206945453"]},{"raw_affiliation_string":"Theory, Fritz Haber Institute, Max Planck Society","institution_ids":["https://openalex.org/I149899117","https://openalex.org/I2800875726"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5111926284","display_name":"Carl Michael Weinert","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I206945453","display_name":"Paderborn University","ror":"https://ror.org/058kzsd48","country_code":"DE","type":"education","lineage":["https://openalex.org/I206945453"]},{"id":"https://openalex.org/I2800274787","display_name":"Fraunhofer Institute for Telecommunications, Heinrich Hertz Institute","ror":"https://ror.org/02tbr6331","country_code":"DE","type":"facility","lineage":["https://openalex.org/I2800274787","https://openalex.org/I4923324"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"C. M. Weinert","raw_affiliation_strings":["Universit\u00e4t Paderborn, Warburger Strasse 100, D-4790 Paderborn, Germany","Heinrich-Hertz Institut, Einsteinufer 37, D-1000 Berlin 12, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universit\u00e4t Paderborn, Warburger Strasse 100, D-4790 Paderborn, Germany","institution_ids":["https://openalex.org/I206945453"]},{"raw_affiliation_string":"Heinrich-Hertz Institut, Einsteinufer 37, D-1000 Berlin 12, Germany","institution_ids":["https://openalex.org/I2800274787"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":2.9283,"has_fulltext":false,"cited_by_count":35,"citation_normalized_percentile":{"value":0.90976043,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":87,"max":95},"biblio":{"volume":"43","issue":"15","first_page":"12494","last_page":"12506"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11853","display_name":"Semiconductor materials and interfaces","score":0.5253999829292297,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11853","display_name":"Semiconductor materials and interfaces","score":0.5253999829292297,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10624","display_name":"Silicon and Solar Cell Technologies","score":0.42750000953674316,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12579","display_name":"Muon and positron interactions and applications","score":0.008899999782443047,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/silicon","display_name":"silicon","score":0.8849999904632568},{"id":"https://openalex.org/keywords/sulfur","display_name":"sulfur","score":0.5669999718666077},{"id":"https://openalex.org/keywords/selenium","display_name":"selenium","score":1.0},{"id":"https://openalex.org/keywords/tellurium","display_name":"tellurium","score":1.0},{"id":"https://openalex.org/keywords/substitutional-defects","display_name":"substitutional defects","score":0.7590000033378601},{"id":"https://openalex.org/keywords/interstitials","display_name":"interstitials","score":0.996999979019165},{"id":"https://openalex.org/keywords/defect-pairs","display_name":"defect pairs","score":0.949999988079071},{"id":"https://openalex.org/keywords/formation-energy","display_name":"formation energy","score":0.9430000185966492},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"electronic structure","score":0.8840000033378601},{"id":"https://openalex.org/keywords/hyperfine-interaction","display_name":"hyperfine interaction","score":0.9459999799728394},{"id":"https://openalex.org/keywords/n-type-silicon","display_name":"n-type silicon","score":0.8149999976158142},{"id":"https://openalex.org/keywords/jahn-teller-distortion","display_name":"Jahn-Teller distortion","score":0.8539999723434448}],"concepts":[{"id":"https://openalex.org/C158733187","wikidata":"https://www.wikidata.org/wiki/Q104567","display_name":"Chalcogen","level":2,"score":0.7873557806015015},{"id":"https://openalex.org/C164675345","wikidata":"https://www.wikidata.org/wiki/Q898226","display_name":"Crystallographic defect","level":2,"score":0.741600513458252},{"id":"https://openalex.org/C131538251","wikidata":"https://www.wikidata.org/wiki/Q1413102","display_name":"Hyperfine structure","level":2,"score":0.6503850221633911},{"id":"https://openalex.org/C60546165","wikidata":"https://www.wikidata.org/wiki/Q188132","display_name":"Interstitial defect","level":3,"score":0.6330636143684387},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5196179747581482},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.48787426948547363},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.4258183240890503},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.42378658056259155},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3638007342815399},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3420811593532562},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.24082514643669128},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2222335934638977},{"id":"https://openalex.org/C57863236","wikidata":"https://www.wikidata.org/wiki/Q1130571","display_name":"Doping","level":2,"score":0.1919349730014801}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1103/physrevb.43.12494","doi":"https://doi.org/10.1103/physrevb.43.12494","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.43.12494","pdf_url":null,"source":{"id":"https://openalex.org/S4210174675","display_name":"Physical review. B, Condensed matter","issn_l":"0163-1829","issn":["0163-1829","1095-3795"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","ki-jl-2"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","raw_type":"journal-article"},{"id":"pmid:9997050","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/9997050","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical review. B, Condensed matter","raw_type":"Journal Article"},{"id":"pmh:oai:edoc.mpg.de:2111","doi":null,"is_oa":false,"landing_page_url":"http://edoc.mpg.de/2111","pdf_url":null,"source":{"id":"https://openalex.org/S4406922265","display_name":"Max Planck Institute for Plasma Physics","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Physical Review B, v.43, 12494-12506 (1991)","raw_type":"Article"},{"id":"pmh:oai:escidoc.org:escidoc:743028","doi":null,"is_oa":false,"landing_page_url":"http://hdl.handle.net/11858/00-001M-0000-0011-229D-8","pdf_url":null,"source":{"id":"https://openalex.org/S7407052962","display_name":"Max Planck Digital Library","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210088280","host_organization_name":"Max Planck Digital Library","host_organization_lineage":["https://openalex.org/I4210088280"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:pure.mpg.de:item_743028","doi":null,"is_oa":false,"landing_page_url":"http://hdl.handle.net/11858/00-001M-0000-0011-229D-8","pdf_url":null,"source":{"id":"https://openalex.org/S4306400654","display_name":"MPG.PuRe (Max Planck Society)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I149899117","host_organization_name":"Max Planck Society","host_organization_lineage":["https://openalex.org/I149899117"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Physical Review B","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":33,"referenced_works":["https://openalex.org/W1626722670","https://openalex.org/W1654235462","https://openalex.org/W1968958359","https://openalex.org/W1970114135","https://openalex.org/W1971700783","https://openalex.org/W1973554253","https://openalex.org/W1974072253","https://openalex.org/W1984351706","https://openalex.org/W1990690861","https://openalex.org/W1993142253","https://openalex.org/W1999663434","https://openalex.org/W2000102208","https://openalex.org/W2002233486","https://openalex.org/W2002658560","https://openalex.org/W2005432277","https://openalex.org/W2009867601","https://openalex.org/W2013954761","https://openalex.org/W2023056091","https://openalex.org/W2026296754","https://openalex.org/W2031682379","https://openalex.org/W2033677202","https://openalex.org/W2039589014","https://openalex.org/W2039590457","https://openalex.org/W2040280150","https://openalex.org/W2051370973","https://openalex.org/W2057730525","https://openalex.org/W2058532916","https://openalex.org/W2059681252","https://openalex.org/W2069049380","https://openalex.org/W2082641498","https://openalex.org/W2088380112","https://openalex.org/W2095029855","https://openalex.org/W2159482299"],"related_works":["https://openalex.org/W2118614406","https://openalex.org/W2058532916","https://openalex.org/W2023178665","https://openalex.org/W1974072253","https://openalex.org/W2082641498","https://openalex.org/W2026296754","https://openalex.org/W2077677726","https://openalex.org/W2051280692","https://openalex.org/W2058187000","https://openalex.org/W2063195517"],"abstract_inverted_index":{"The":[0,24],"electronic":[1],"structure":[2],"of":[3,14,124,132,147,175,200],"substitutional":[4,40,69,82,135],"and":[5,9,13,84,128,134,161,183,194,204,215,241],"interstitial":[6,43,125,133],"S,":[7],"Se,":[8],"Te":[10,88,121,165],"point":[11,33,45,71,101,202],"defects":[12,34,46,127,203],"defect":[15],"pairs":[16,74,89,131,154,166,237,245],"is":[17,63,93,106],"investigated":[18],"by":[19],"ab":[20],"initio":[21],"total-energy":[22,230],"calculations.":[23,231],"results":[25,217],"show":[26],"that":[27,97,151,221,235],"under":[28],"normal":[29],"conditions":[30],"the":[31,57,68,90,172,176,180,185,201,205,212,250],"chalcogen":[32,126,136,251],"are":[35,75,168],"preferentially":[36],"built":[37],"in":[38,77,108,115],"as":[39],"atoms.":[41,86],"However,":[42],"S":[44,70,83,160],"cannot":[47],"be":[48,139,157,226,239,247],"excluded":[49],"for":[50,67,80,98,119,159,164,195,218],"n-type":[51,78],"material.":[52],"According":[53],"to":[54,117,225,229],"our":[55,109,216],"calculations,":[56],"formation":[58,91],"energy":[59,92],"(without":[60],"Jahn-Teller":[61],"distortion)":[62],"1-eV":[64],"higher":[65],"than":[66,96],"defect.":[72],"Stable":[73],"formed":[76],"material":[79],"nearest-neighbor":[81],"Se":[85,162],"For":[87],"always":[94],"larger":[95],"two":[99],"isolated":[100],"defects.":[102],"Lattice":[103],"relaxation":[104],"(which":[105],"ignored":[107],"calculation)":[110],"could":[111],"lower":[112],"this":[113],"value":[114],"order":[116],"allow":[118],"stable":[120,140,158,227,240],"pairs.":[122,206],"Pairs":[123],"also":[129,138,156,184,233],"mixed":[130],"would":[137],"if":[141,243],"there":[142],"was":[143],"a":[144],"sufficient":[145],"concentration":[146],"interstitials.":[148],"We":[149,170,207,232],"find":[150,208,234],"more":[152],"distant":[153],"can":[155,238,246],"whereas":[163],"they":[167],"unlikely.":[169],"calculate":[171],"matrix":[173,188],"elements":[174,189],"hyperfine":[177,187],"interaction":[178],"with":[179,190,249],"impurity":[181],"nuclei":[182],"ligand":[186],"several":[191,196],"Si":[192],"ligands":[193],"different":[197],"paramagnetic":[198],"configurations":[199,220],"good":[209],"agreement":[210],"between":[211],"experimental":[213],"data":[214],"those":[219],"have":[222],"been":[223],"found":[224],"according":[228],"next-nearest-neighbor":[236],"speculate":[242],"such":[244],"identified":[248],"X":[252],"center.":[253]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":2}],"updated_date":"2026-10-01T08:54:57.152042","created_date":"2016-06-24T00:00:00"}