{"id":"https://openalex.org/W2021390897","doi":"https://doi.org/10.1088/0965-0393/17/8/084002","title":"Accurate prediction of defect properties in density functional supercell calculations","display_name":"Accurate prediction of defect properties in density functional supercell calculations","publication_year":2009,"publication_date":"2009-11-23","ids":{"openalex":"https://openalex.org/W2021390897","doi":"https://doi.org/10.1088/0965-0393/17/8/084002","mag":"2021390897"},"language":"en","primary_location":{"id":"doi:10.1088/0965-0393/17/8/084002","doi":"https://doi.org/10.1088/0965-0393/17/8/084002","is_oa":true,"landing_page_url":"https://doi.org/10.1088/0965-0393/17/8/084002","pdf_url":"https://iopscience.iop.org/article/10.1088/0965-0393/17/8/084002/pdf","source":{"id":"https://openalex.org/S117777245","display_name":"Modelling and Simulation in Materials Science and Engineering","issn_l":"0965-0393","issn":["0965-0393","1361-651X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","norway-1","poland-70","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Modelling and Simulation in Materials Science and Engineering","raw_type":"journal-article"},"parent_works":[],"lineage":["https://openalex.org/W2021390897"],"child_works_count":0,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://iopscience.iop.org/article/10.1088/0965-0393/17/8/084002/pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5014378435","display_name":"Stephan Lany","orcid":"https://orcid.org/0000-0002-8127-8885","observed_orcids":["https://orcid.org/0000-0002-8127-8885"]},"institutions":[{"id":"https://openalex.org/I1297288678","display_name":"National Laboratory of the Rockies","ror":"https://ror.org/036266993","country_code":"US","type":"facility","lineage":["https://openalex.org/I1297288678","https://openalex.org/I1330989302","https://openalex.org/I2800842121"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Stephan Lany","raw_affiliation_strings":["National Renewable Energy Laboratory, Golden, CO 80401, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Renewable Energy Laboratory, Golden, CO 80401, USA","institution_ids":["https://openalex.org/I1297288678"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5007886751","display_name":"Alex Zunger","orcid":"https://orcid.org/0000-0001-5525-3003","observed_orcids":["https://orcid.org/0000-0001-5525-3003"]},"institutions":[{"id":"https://openalex.org/I1297288678","display_name":"National Laboratory of the Rockies","ror":"https://ror.org/036266993","country_code":"US","type":"facility","lineage":["https://openalex.org/I1297288678","https://openalex.org/I1330989302","https://openalex.org/I2800842121"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alex Zunger","raw_affiliation_strings":["National Renewable Energy Laboratory, Golden, CO 80401, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Renewable Energy Laboratory, Golden, CO 80401, USA","institution_ids":["https://openalex.org/I1297288678"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I1297288678"],"apc_list":{"value":3325,"currency":"USD","value_usd":3325},"apc_paid":null,"fwci":6.2542,"has_fulltext":true,"cited_by_count":417,"citation_normalized_percentile":{"value":0.97637947,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"17","issue":"8","first_page":"084002","last_page":"084002"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9951000213623047,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9951000213623047,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.0008999999845400453,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"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/T10472","display_name":"Semiconductor materials and devices","score":0.0003000000142492354,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/defect-formation-energy","display_name":"defect formation energy","score":0.7179999947547913},{"id":"https://openalex.org/keywords/charged-defects","display_name":"charged defects","score":0.6809999942779541},{"id":"https://openalex.org/keywords/finite-size-effects","display_name":"finite-size effects","score":0.8180000185966492},{"id":"https://openalex.org/keywords/third-order-corrections","display_name":"third-order corrections","score":0.621999979019165},{"id":"https://openalex.org/keywords/band-gap-problem","display_name":"band gap problem","score":0.7310000061988831},{"id":"https://openalex.org/keywords/lda-u","display_name":"LDA+U","score":0.953000009059906},{"id":"https://openalex.org/keywords/supercell-calculations","display_name":"supercell calculations","score":0.5019999742507935}],"concepts":[{"id":"https://openalex.org/C136498428","wikidata":"https://www.wikidata.org/wiki/Q747894","display_name":"Supercell","level":3,"score":0.808312177658081},{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.633076012134552},{"id":"https://openalex.org/C99844830","wikidata":"https://www.wikidata.org/wiki/Q102441924","display_name":"Scaling","level":2,"score":0.6169036030769348},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6144362688064575},{"id":"https://openalex.org/C130787639","wikidata":"https://www.wikidata.org/wiki/Q5645293","display_name":"Hamiltonian (control theory)","level":2,"score":0.5788869261741638},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5305845141410828},{"id":"https://openalex.org/C9249130","wikidata":"https://www.wikidata.org/wiki/Q898241","display_name":"Local-density approximation","level":3,"score":0.4943959712982178},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.475314199924469},{"id":"https://openalex.org/C108225325","wikidata":"https://www.wikidata.org/wiki/Q11456","display_name":"Semiconductor","level":2,"score":0.4679134488105774},{"id":"https://openalex.org/C2182769","wikidata":"https://www.wikidata.org/wiki/Q62500","display_name":"Ionic bonding","level":3,"score":0.41201162338256836},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.403263658285141},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.39124125242233276},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.34939509630203247},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3259003162384033},{"id":"https://openalex.org/C30475298","wikidata":"https://www.wikidata.org/wiki/Q909554","display_name":"Computational physics","level":1,"score":0.32376793026924133},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.30420982837677},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.27344971895217896},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.09593790769577026},{"id":"https://openalex.org/C80316258","wikidata":"https://www.wikidata.org/wiki/Q2857578","display_name":"Thunderstorm","level":2,"score":0.0},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.0},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.0},{"id":"https://openalex.org/C153294291","wikidata":"https://www.wikidata.org/wiki/Q25261","display_name":"Meteorology","level":1,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1088/0965-0393/17/8/084002","doi":"https://doi.org/10.1088/0965-0393/17/8/084002","is_oa":true,"landing_page_url":"https://doi.org/10.1088/0965-0393/17/8/084002","pdf_url":"https://iopscience.iop.org/article/10.1088/0965-0393/17/8/084002/pdf","source":{"id":"https://openalex.org/S117777245","display_name":"Modelling and Simulation in Materials Science and Engineering","issn_l":"0965-0393","issn":["0965-0393","1361-651X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","norway-1","poland-70","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Modelling and Simulation in Materials Science and Engineering","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1088/0965-0393/17/8/084002","doi":"https://doi.org/10.1088/0965-0393/17/8/084002","is_oa":true,"landing_page_url":"https://doi.org/10.1088/0965-0393/17/8/084002","pdf_url":"https://iopscience.iop.org/article/10.1088/0965-0393/17/8/084002/pdf","source":{"id":"https://openalex.org/S117777245","display_name":"Modelling and Simulation in Materials Science and Engineering","issn_l":"0965-0393","issn":["0965-0393","1361-651X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","norway-1","poland-70","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Modelling and Simulation in Materials Science and Engineering","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G14908310","display_name":null,"funder_award_id":"DE -AC36-08GO28308","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G399272915","display_name":null,"funder_award_id":"DE-AC36-08-GO28308.","funder_id":"https://openalex.org/F4320332360","funder_display_name":"Office of Energy Efficiency and Renewable Energy"},{"id":"https://openalex.org/G440252240","display_name":null,"funder_award_id":"DE-AC36-08-GO28308","funder_id":"https://openalex.org/F4320338290","funder_display_name":"National Renewable Energy Laboratory"},{"id":"https://openalex.org/G4785159920","display_name":null,"funder_award_id":"AC36-08GO28308","funder_id":"https://openalex.org/F4320338290","funder_display_name":"National Renewable Energy Laboratory"},{"id":"https://openalex.org/G645873479","display_name":null,"funder_award_id":"AC36-08-GO28308","funder_id":"https://openalex.org/F4320332360","funder_display_name":"Office of Energy Efficiency and Renewable Energy"},{"id":"https://openalex.org/G7021897321","display_name":null,"funder_award_id":"08GO28308","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G8142658735","display_name":null,"funder_award_id":"DE-AC36","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G944719100","display_name":null,"funder_award_id":"AC36\u201008GO28308","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"}],"funders":[{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"},{"id":"https://openalex.org/F4320332360","display_name":"Office of Energy Efficiency and Renewable Energy","ror":"https://ror.org/02xznz413"},{"id":"https://openalex.org/F4320337919","display_name":"Office of Energy Efficiency","ror":null},{"id":"https://openalex.org/F4320338290","display_name":"National Renewable Energy Laboratory","ror":"https://ror.org/036266993"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2021390897.pdf","grobid_xml":"https://content.openalex.org/works/W2021390897.grobid-xml"},"referenced_works_count":76,"referenced_works":["https://openalex.org/W1492166963","https://openalex.org/W1604572210","https://openalex.org/W1650207169","https://openalex.org/W1673093797","https://openalex.org/W1717338174","https://openalex.org/W1964968027","https://openalex.org/W1966156734","https://openalex.org/W1967632236","https://openalex.org/W1970127494","https://openalex.org/W1971342582","https://openalex.org/W1974455930","https://openalex.org/W1978571574","https://openalex.org/W1979544533","https://openalex.org/W1981867445","https://openalex.org/W1982747359","https://openalex.org/W1984017026","https://openalex.org/W1986285196","https://openalex.org/W1986731219","https://openalex.org/W1988518074","https://openalex.org/W1988926658","https://openalex.org/W1990393409","https://openalex.org/W1993528485","https://openalex.org/W1995083936","https://openalex.org/W2006286234","https://openalex.org/W2007255826","https://openalex.org/W2011247194","https://openalex.org/W2011306101","https://openalex.org/W2013238986","https://openalex.org/W2015773728","https://openalex.org/W2015873993","https://openalex.org/W2016074838","https://openalex.org/W2016790974","https://openalex.org/W2018581819","https://openalex.org/W2019930784","https://openalex.org/W2020016651","https://openalex.org/W2020732865","https://openalex.org/W2023390323","https://openalex.org/W2024905852","https://openalex.org/W2025870448","https://openalex.org/W2025923667","https://openalex.org/W2028073583","https://openalex.org/W2028189554","https://openalex.org/W2028982492","https://openalex.org/W2029413399","https://openalex.org/W2031055980","https://openalex.org/W2031676311","https://openalex.org/W2033661335","https://openalex.org/W2035781849","https://openalex.org/W2042490355","https://openalex.org/W2043711375","https://openalex.org/W2045738083","https://openalex.org/W2049662108","https://openalex.org/W2052637367","https://openalex.org/W2057970563","https://openalex.org/W2058853966","https://openalex.org/W2062830106","https://openalex.org/W2066198497","https://openalex.org/W2066523986","https://openalex.org/W2067648367","https://openalex.org/W2075199614","https://openalex.org/W2076283943","https://openalex.org/W2081081578","https://openalex.org/W2082103970","https://openalex.org/W2083150711","https://openalex.org/W2084966942","https://openalex.org/W2085031198","https://openalex.org/W2086310984","https://openalex.org/W2086458318","https://openalex.org/W2087676506","https://openalex.org/W2090727746","https://openalex.org/W2140334871","https://openalex.org/W2145992171","https://openalex.org/W2157058142","https://openalex.org/W2171558057","https://openalex.org/W2329245766","https://openalex.org/W4244189805"],"related_works":["https://openalex.org/W2013238986","https://openalex.org/W1967632236","https://openalex.org/W2016790974","https://openalex.org/W2946625909","https://openalex.org/W3011091545","https://openalex.org/W2082902819","https://openalex.org/W2008802141","https://openalex.org/W2050347743","https://openalex.org/W2317751730","https://openalex.org/W2043711375"],"abstract_inverted_index":{"The":[0,20,95],"theoretical":[1],"description":[2],"of":[3,23,29,67,87,110,147,154,170,196,215],"defects":[4,69,217],"and":[5,107,113,126,136,142,181],"impurities":[6],"in":[7,41,50,63,74,82,131,221,229],"semiconductors":[8],"is":[9],"largely":[10],"based":[11],"on":[12,35,103,151],"density":[13],"functional":[14],"theory":[15],"(DFT)":[16],"employing":[17],"supercell":[18],"models.":[19],"literature":[21],"discussion":[22],"uncertainties":[24],"that":[25,174,195],"limit":[26],"the":[27,47,64,88,104,108,111,118,134,145,148,152,155,163,168,178,191,213,226],"predictivity":[28],"this":[30,99,139],"approach":[31],"has":[32],"focused":[33],"mostly":[34],"two":[36],"issues:":[37],"(1)":[38,62],"finite-size":[39,60],"effects,":[40],"particular":[42],"for":[43,117,138,183,212],"charged":[44,68],"defects;":[45],"(2)":[46,162],"band-gap":[48,164,186],"problem":[49],"local":[51],"or":[52],"semi-local":[53],"DFT":[54,179,198],"approximations.":[55],"We":[56,128],"here":[57],"describe":[58],"how":[59],"effects":[61],"formation":[65],"energy":[66],"can":[70],"be":[71],"accurately":[72,115],"corrected":[73],"a":[75,85],"simple":[76],"way,":[77],"i.e.":[78],"by":[79],"potential":[80],"alignment":[81],"conjunction":[83],"with":[84,98,202,218],"scaling":[86,100],"Madelung-like":[89],"screened":[90],"first":[91],"order":[92,121],"correction":[93,122,140,187],"term.":[94],"factor":[96],"involved":[97],"depends":[101],"only":[102],"dielectric":[105],"constant":[106],"shape":[109],"supercell,":[112],"quite":[114],"accounts":[116],"full":[119],"third":[120],"according":[123],"to":[124,161,177],"Makov":[125],"Payne.":[127],"further":[129,210],"discuss":[130,167],"some":[132],"detail":[133],"background":[135],"justification":[137],"method,":[141],"also":[143],"address":[144],"effect":[146],"ionic":[149],"screening":[150],"magnitude":[153],"image":[156],"charge":[157],"energy.":[158],"In":[159,200],"regard":[160],"problem,":[165],"we":[166],"merits":[169],"non-local":[171],"external":[172],"potentials":[173,208],"are":[175,209],"added":[176],"Hamiltonian":[180],"allow":[182],"an":[184],"empirical":[185],"without":[188],"significantly":[189],"increasing":[190],"computational":[192],"demand":[193],"over":[194],"standard":[197],"calculations.":[199],"combination":[201],"LDA":[203],"+":[204],"U":[205],",":[206],"these":[207],"instrumental":[211],"prediction":[214],"polaronic":[216],"localized":[219],"holes":[220],"anion-p":[222],"orbitals,":[223],"such":[224],"as":[225],"metal-site":[227],"acceptors":[228],"wide-gap":[230],"oxide":[231],"semiconductors.":[232]},"counts_by_year":[{"year":2026,"cited_by_count":23},{"year":2025,"cited_by_count":23},{"year":2024,"cited_by_count":29},{"year":2023,"cited_by_count":31},{"year":2022,"cited_by_count":44},{"year":2021,"cited_by_count":26},{"year":2020,"cited_by_count":28},{"year":2019,"cited_by_count":26},{"year":2018,"cited_by_count":28},{"year":2017,"cited_by_count":32},{"year":2016,"cited_by_count":17},{"year":2015,"cited_by_count":18},{"year":2014,"cited_by_count":37},{"year":2013,"cited_by_count":17},{"year":2012,"cited_by_count":9}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2016-06-24T00:00:00"}