{"id":"https://openalex.org/W4399655985","doi":"https://doi.org/10.1063/5.0196706","title":"A way to identify whether a DFT gap is from right reasons or error cancellations: The case of copper chalcogenides","display_name":"A way to identify whether a DFT gap is from right reasons or error cancellations: The case of copper chalcogenides","publication_year":2024,"publication_date":"2024-06-24","ids":{"openalex":"https://openalex.org/W4399655985","doi":"https://doi.org/10.1063/5.0196706","pmid":"https://pubmed.ncbi.nlm.nih.gov/38912629"},"language":"en","primary_location":{"id":"doi:10.1063/5.0196706","doi":"https://doi.org/10.1063/5.0196706","is_oa":false,"landing_page_url":"https://doi.org/10.1063/5.0196706","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["arxiv","crossref","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2406.06883","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5113251135","display_name":"Jiale Shen","orcid":"https://orcid.org/0009-0005-7427-6995","observed_orcids":["https://orcid.org/0009-0005-7427-6995"]},"institutions":[{"id":"https://openalex.org/I125839683","display_name":"Beijing Institute of Technology","ror":"https://ror.org/01skt4w74","country_code":"CN","type":"education","lineage":["https://openalex.org/I125839683","https://openalex.org/I890469752"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jiale Shen","raw_affiliation_strings":["Key Lab of Advanced Optoelectronic Quantum Architecture and Measurement (MOE), and Advanced Research Institute of Multidisciplinary Science, Beijing Institute of Technology 1 , Beijing 100081, China"],"raw_orcid":"https://orcid.org/0009-0005-7427-6995","affiliations":[{"raw_affiliation_string":"Key Lab of Advanced Optoelectronic Quantum Architecture and Measurement (MOE), and Advanced Research Institute of Multidisciplinary Science, Beijing Institute of Technology 1 , Beijing 100081, China","institution_ids":["https://openalex.org/I125839683"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100413168","display_name":"Haitao Liu","orcid":"https://orcid.org/0000-0002-1453-5431","observed_orcids":["https://orcid.org/0000-0002-1453-5431"]},"institutions":[{"id":"https://openalex.org/I4210145278","display_name":"Institute of Applied Physics and Computational Mathematics","ror":"https://ror.org/03sxpbt26","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210145278"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Haitao Liu","raw_affiliation_strings":["Institute of Applied Physics and Computational Mathematics 2 , Beijing 100088, China","National Key Laboratory of Computational Physics 3 , Beijing 100088, China"],"raw_orcid":"https://orcid.org/0000-0002-1453-5431","affiliations":[{"raw_affiliation_string":"Institute of Applied Physics and Computational Mathematics 2 , Beijing 100088, China","institution_ids":["https://openalex.org/I4210145278"]},{"raw_affiliation_string":"National Key Laboratory of Computational Physics 3 , Beijing 100088, China","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5024353758","display_name":"Yuanchang Li","orcid":"https://orcid.org/0000-0002-1271-7223","observed_orcids":["https://orcid.org/0000-0002-1271-7223"]},"institutions":[{"id":"https://openalex.org/I125839683","display_name":"Beijing Institute of Technology","ror":"https://ror.org/01skt4w74","country_code":"CN","type":"education","lineage":["https://openalex.org/I125839683","https://openalex.org/I890469752"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yuanchang Li","raw_affiliation_strings":["Key Lab of Advanced Optoelectronic Quantum Architecture and Measurement (MOE), and Advanced Research Institute of Multidisciplinary Science, Beijing Institute of Technology 1 , Beijing 100081, China"],"raw_orcid":"https://orcid.org/0000-0002-1271-7223","affiliations":[{"raw_affiliation_string":"Key Lab of Advanced Optoelectronic Quantum Architecture and Measurement (MOE), and Advanced Research Institute of Multidisciplinary Science, Beijing Institute of Technology 1 , Beijing 100081, China","institution_ids":["https://openalex.org/I125839683"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5024353758"],"corresponding_institution_ids":["https://openalex.org/I125839683"],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":null,"fwci":1.1456,"has_fulltext":true,"cited_by_count":8,"citation_normalized_percentile":{"value":0.75180136,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"160","issue":"24","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9937000274658203,"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":0.9937000274658203,"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/T10037","display_name":"Physics of Superconductivity and Magnetism","score":0.002400000113993883,"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"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.0006000000284984708,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/copper-chalcogenides","display_name":"copper chalcogenides","score":0.9940000176429749},{"id":"https://openalex.org/keywords/cu2s","display_name":"Cu2S","score":0.9160000085830688},{"id":"https://openalex.org/keywords/copper-selenide","display_name":"copper selenide","score":0.9980000257492065},{"id":"https://openalex.org/keywords/cu2te","display_name":"Cu2Te","score":1.0},{"id":"https://openalex.org/keywords/band-gap","display_name":"band gap","score":0.7599999904632568},{"id":"https://openalex.org/keywords/fermi-level-pinning","display_name":"Fermi level pinning","score":0.8090000152587891},{"id":"https://openalex.org/keywords/error-cancellation","display_name":"error cancellation","score":0.4909999966621399},{"id":"https://openalex.org/keywords/band-structure","display_name":"electronic band structure","score":0.5690000057220459}],"concepts":[{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.6347241997718811},{"id":"https://openalex.org/C544778455","wikidata":"https://www.wikidata.org/wiki/Q753","display_name":"Copper","level":2,"score":0.5720834136009216},{"id":"https://openalex.org/C188914724","wikidata":"https://www.wikidata.org/wiki/Q1203075","display_name":"Point reflection","level":2,"score":0.5360311269760132},{"id":"https://openalex.org/C22693506","wikidata":"https://www.wikidata.org/wiki/Q3075290","display_name":"Hybrid functional","level":3,"score":0.5355823636054993},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.5285302996635437},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.4831959009170532},{"id":"https://openalex.org/C2779886137","wikidata":"https://www.wikidata.org/wiki/Q21030012","display_name":"Symmetry (geometry)","level":2,"score":0.4298507273197174},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.42916324734687805},{"id":"https://openalex.org/C190470478","wikidata":"https://www.wikidata.org/wiki/Q2370229","display_name":"Invariant (physics)","level":2,"score":0.4253539443016052},{"id":"https://openalex.org/C1893757","wikidata":"https://www.wikidata.org/wiki/Q3653001","display_name":"Inversion (geology)","level":3,"score":0.4185769259929657},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3466123342514038},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.34256404638290405},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3361082375049591},{"id":"https://openalex.org/C33332235","wikidata":"https://www.wikidata.org/wiki/Q18362","display_name":"Theoretical physics","level":1,"score":0.3263311982154846},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2978597581386566},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.17106160521507263},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.14754951000213623},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.11139082908630371},{"id":"https://openalex.org/C109007969","wikidata":"https://www.wikidata.org/wiki/Q749565","display_name":"Structural basin","level":2,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C149635348","wikidata":"https://www.wikidata.org/wiki/Q193040","display_name":"Embedded system","level":1,"score":0.0},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1063/5.0196706","doi":"https://doi.org/10.1063/5.0196706","is_oa":false,"landing_page_url":"https://doi.org/10.1063/5.0196706","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},{"id":"pmid:38912629","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38912629","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":"The Journal of chemical physics","raw_type":"Journal Article"},{"id":"pmh:oai:arXiv.org:2406.06883","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/2406.06883","pdf_url":"https://arxiv.org/pdf/2406.06883","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"doi:10.48550/arxiv.2406.06883","doi":"https://doi.org/10.48550/arxiv.2406.06883","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2406.06883","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2406.06883","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/2406.06883","pdf_url":"https://arxiv.org/pdf/2406.06883","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1422473640","display_name":null,"funder_award_id":"2020YFA0308800","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G2440124739","display_name":null,"funder_award_id":"2023YFA1406400","funder_id":"https://openalex.org/F4320321540","funder_display_name":"Ministry of Science and Technology of the People's Republic of China"},{"id":"https://openalex.org/G4359497359","display_name":null,"funder_award_id":"2023YFA1406400","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G5971175181","display_name":null,"funder_award_id":"12074034","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G6080004484","display_name":"\u6c27\u5316\u94c0/\u6c34\u754c\u9762\u7684\u5438\u9644\u884c\u4e3a\u548c\u5316\u5b66\u53cd\u5e94\u7684\u7406\u8bba\u7814\u7a76","funder_award_id":"11874089","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7024911075","display_name":null,"funder_award_id":"2020YFA0308800","funder_id":"https://openalex.org/F4320321540","funder_display_name":"Ministry of Science and Technology of the People's Republic of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321540","display_name":"Ministry of Science and Technology of the People's Republic of China","ror":"https://ror.org/027s68j25"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4399655985.pdf","grobid_xml":"https://content.openalex.org/works/W4399655985.grobid-xml"},"referenced_works_count":38,"referenced_works":["https://openalex.org/W285749399","https://openalex.org/W1542444890","https://openalex.org/W1977700257","https://openalex.org/W1979150579","https://openalex.org/W1980126365","https://openalex.org/W1981368803","https://openalex.org/W1986731219","https://openalex.org/W1988092391","https://openalex.org/W1997177138","https://openalex.org/W2000418011","https://openalex.org/W2014094922","https://openalex.org/W2015251147","https://openalex.org/W2017805851","https://openalex.org/W2024011040","https://openalex.org/W2030330123","https://openalex.org/W2030809044","https://openalex.org/W2039488279","https://openalex.org/W2042844520","https://openalex.org/W2044439172","https://openalex.org/W2068749234","https://openalex.org/W2073665258","https://openalex.org/W2085093563","https://openalex.org/W2086062149","https://openalex.org/W2093501553","https://openalex.org/W2101050475","https://openalex.org/W2117581782","https://openalex.org/W2120145199","https://openalex.org/W2146256869","https://openalex.org/W2148265614","https://openalex.org/W2158785361","https://openalex.org/W2320799482","https://openalex.org/W2606675993","https://openalex.org/W2608596101","https://openalex.org/W2954789625","https://openalex.org/W3152431887","https://openalex.org/W4281662142","https://openalex.org/W4311725934","https://openalex.org/W4383483302"],"related_works":["https://openalex.org/W4404020228","https://openalex.org/W2045350220","https://openalex.org/W4383483302","https://openalex.org/W644847353","https://openalex.org/W4200274285","https://openalex.org/W7171422110","https://openalex.org/W2007956293","https://openalex.org/W3165978525","https://openalex.org/W6941188312","https://openalex.org/W6885072933"],"abstract_inverted_index":{"Gap":[0],"opening":[1],"remains":[2],"elusive":[3],"in":[4,56,98],"copper":[5],"chalcogenides":[6],"(Cu2X,":[7],"X":[8],"=":[9],"S,":[10],"Se,":[11],"and":[12,22,133],"Te),":[13],"not":[14,107],"least":[15],"because":[16],"Hubbard":[17],"+":[18],"U,":[19],"hybrid":[20,82],"functional,":[21],"GW":[23],"methods":[24,127],"have":[25],"also":[26,117],"failed.":[27],"In":[28],"this":[29],"work,":[30],"we":[31],"elucidate":[32],"that":[33],"their":[34,101],"failure":[35],"originates":[36],"from":[37],"a":[38,53,65,119],"severe":[39],"underestimation":[40,87],"of":[41,46,59,95,124,138],"the":[42,47,57,67,81,86,89,110,113,125,130,136],"4s-3d":[43],"orbital":[44],"splitting":[45],"Cu":[48],"atom,":[49],"which":[50,123,134],"leads":[51],"to":[52,73,84,121],"band-order":[54],"inversion":[55],"presence":[58],"an":[60,76],"anionic":[61],"crystal":[62],"field.":[63],"As":[64],"result,":[66],"Fermi":[68],"energy":[69],"is":[70,135],"pinned":[71],"due":[72],"symmetry,":[74],"yielding":[75],"invariant":[77],"zero":[78],"gap.":[79],"Utilizing":[80],"pseudopotentials":[83],"correct":[85],"on":[88],"atomic":[90],"side":[91],"opens":[92],"up":[93],"gaps":[94],"experimental":[96],"magnitude":[97],"Cu2X,":[99],"suggesting":[100],"predominantly":[102],"electronic":[103],"nature.":[104],"Our":[105],"work":[106],"only":[108],"clarifies":[109],"debate":[111],"about":[112],"Cu2X":[114],"gap":[115],"but":[116],"provides":[118],"way":[120],"identify":[122],"different":[126],"really":[128],"captures":[129],"physical":[131],"essence":[132],"result":[137],"error":[139],"cancellation.":[140]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":1}],"updated_date":"2026-10-28T10:33:24.094632","created_date":"2024-06-14T00:00:00"}