{"id":"https://openalex.org/W7203708564","doi":"https://doi.org/10.1103/6ycm-9ttt","title":"First-principles analysis of the effect of magnetic states on the oxygen vacancy formation energy in doped La 0.5 Sr 0.5 CoO 3 perovskite","display_name":"First-principles analysis of the effect of magnetic states on the oxygen vacancy formation energy in doped La 0.5 Sr 0.5 CoO 3 perovskite","publication_year":2026,"publication_date":"2026-08-18","ids":{"openalex":"https://openalex.org/W7203708564","doi":"https://doi.org/10.1103/6ycm-9ttt"},"language":"en","primary_location":{"id":"doi:10.1103/6ycm-9ttt","doi":"https://doi.org/10.1103/6ycm-9ttt","is_oa":true,"landing_page_url":"https://doi.org/10.1103/6ycm-9ttt","pdf_url":null,"source":{"id":"https://openalex.org/S2786256796","display_name":"Physical Review Materials","issn_l":"2475-9953","issn":["2475-9953","2476-0455"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-2","ki-jl-1","norway-1","poland-70","russia-white-list-1"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review Materials","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["arxiv","crossref","datacite"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1103/6ycm-9ttt","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5102011977","display_name":"Wei Wei","orcid":"https://orcid.org/0000-0002-0813-739X","observed_orcids":["https://orcid.org/0000-0002-0813-739X"]},"institutions":[{"id":"https://openalex.org/I2610724","display_name":"Chemnitz University of Technology","ror":"https://ror.org/00a208s56","country_code":"DE","type":"education","lineage":["https://openalex.org/I2610724"]},{"id":"https://openalex.org/I4210120526","display_name":"Fraunhofer Institute for Electronic Nano Systems","ror":"https://ror.org/02h12bg79","country_code":"DE","type":"facility","lineage":["https://openalex.org/I4210120526","https://openalex.org/I4923324"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Wei Wei","raw_affiliation_strings":["Chemnitz University of Technology","Fraunhofer Institute for Electronic Nano Systems"],"raw_orcid":"https://orcid.org/0000-0002-0813-739X","affiliations":[{"raw_affiliation_string":"Chemnitz University of Technology","institution_ids":["https://openalex.org/I2610724"]},{"raw_affiliation_string":"Fraunhofer Institute for Electronic Nano Systems","institution_ids":["https://openalex.org/I4210120526"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Florian Fuchs","orcid":"https://orcid.org/0000-0003-2886-9835","observed_orcids":["https://orcid.org/0000-0003-2886-9835"]},"institutions":[{"id":"https://openalex.org/I2610724","display_name":"Chemnitz University of Technology","ror":"https://ror.org/00a208s56","country_code":"DE","type":"education","lineage":["https://openalex.org/I2610724"]},{"id":"https://openalex.org/I4210120526","display_name":"Fraunhofer Institute for Electronic Nano Systems","ror":"https://ror.org/02h12bg79","country_code":"DE","type":"facility","lineage":["https://openalex.org/I4210120526","https://openalex.org/I4923324"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Florian Fuchs","raw_affiliation_strings":["Chemnitz University of Technology","Fraunhofer Institute for Electronic Nano Systems"],"raw_orcid":"https://orcid.org/0000-0003-2886-9835","affiliations":[{"raw_affiliation_string":"Chemnitz University of Technology","institution_ids":["https://openalex.org/I2610724"]},{"raw_affiliation_string":"Fraunhofer Institute for Electronic Nano Systems","institution_ids":["https://openalex.org/I4210120526"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085044085","display_name":"Andreas Zienert","orcid":"https://orcid.org/0000-0002-4244-0675","observed_orcids":["https://orcid.org/0000-0002-4244-0675"]},"institutions":[{"id":"https://openalex.org/I2610724","display_name":"Chemnitz University of Technology","ror":"https://ror.org/00a208s56","country_code":"DE","type":"education","lineage":["https://openalex.org/I2610724"]},{"id":"https://openalex.org/I4210120526","display_name":"Fraunhofer Institute for Electronic Nano Systems","ror":"https://ror.org/02h12bg79","country_code":"DE","type":"facility","lineage":["https://openalex.org/I4210120526","https://openalex.org/I4923324"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andreas Zienert","raw_affiliation_strings":["Chemnitz University of Technology","Fraunhofer Institute for Electronic Nano Systems"],"raw_orcid":"https://orcid.org/0000-0002-4244-0675","affiliations":[{"raw_affiliation_string":"Chemnitz University of Technology","institution_ids":["https://openalex.org/I2610724"]},{"raw_affiliation_string":"Fraunhofer Institute for Electronic Nano Systems","institution_ids":["https://openalex.org/I4210120526"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038343156","display_name":"Xiao Ying Hu","orcid":"https://orcid.org/0000-0001-9368-7267","observed_orcids":["https://orcid.org/0000-0001-9368-7267"]},"institutions":[{"id":"https://openalex.org/I2610724","display_name":"Chemnitz University of Technology","ror":"https://ror.org/00a208s56","country_code":"DE","type":"education","lineage":["https://openalex.org/I2610724"]},{"id":"https://openalex.org/I4210120526","display_name":"Fraunhofer Institute for Electronic Nano Systems","ror":"https://ror.org/02h12bg79","country_code":"DE","type":"facility","lineage":["https://openalex.org/I4210120526","https://openalex.org/I4923324"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Xiao Hu","raw_affiliation_strings":["Chemnitz University of Technology","Fraunhofer Institute for Electronic Nano Systems"],"raw_orcid":"https://orcid.org/0000-0001-9368-7267","affiliations":[{"raw_affiliation_string":"Chemnitz University of Technology","institution_ids":["https://openalex.org/I2610724"]},{"raw_affiliation_string":"Fraunhofer Institute for Electronic Nano Systems","institution_ids":["https://openalex.org/I4210120526"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5022694622","display_name":"J\u00f6rg Schuster","orcid":"https://orcid.org/0000-0003-4484-0354","observed_orcids":["https://orcid.org/0000-0003-4484-0354"]},"institutions":[{"id":"https://openalex.org/I2610724","display_name":"Chemnitz University of Technology","ror":"https://ror.org/00a208s56","country_code":"DE","type":"education","lineage":["https://openalex.org/I2610724"]},{"id":"https://openalex.org/I4210120526","display_name":"Fraunhofer Institute for Electronic Nano Systems","ror":"https://ror.org/02h12bg79","country_code":"DE","type":"facility","lineage":["https://openalex.org/I4210120526","https://openalex.org/I4923324"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"J\u00f6rg Schuster","raw_affiliation_strings":["Chemnitz University of Technology","Fraunhofer Institute for Electronic Nano Systems"],"raw_orcid":"https://orcid.org/0000-0003-4484-0354","affiliations":[{"raw_affiliation_string":"Chemnitz University of Technology","institution_ids":["https://openalex.org/I2610724"]},{"raw_affiliation_string":"Fraunhofer Institute for Electronic Nano Systems","institution_ids":["https://openalex.org/I4210120526"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5102011977"],"corresponding_institution_ids":["https://openalex.org/I2610724","https://openalex.org/I4210120526"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":true,"cited_by_count":1,"citation_normalized_percentile":{"value":0.51013126,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":"10","issue":"7","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10311","display_name":"Advancements in Solid Oxide Fuel Cells","score":0.9980000257492065,"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"}},"topics":[{"id":"https://openalex.org/T10311","display_name":"Advancements in Solid Oxide Fuel Cells","score":0.9980000257492065,"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/T10607","display_name":"Magnetic and transport properties of perovskites and related materials","score":0.00139999995008111,"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/T12588","display_name":"Electronic and Structural Properties of Oxides","score":9.999999747378752e-05,"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/la0-5sr0-5coo3","display_name":"La0.5Sr0.5CoO3","score":0.9589999914169312},{"id":"https://openalex.org/keywords/oxygen-vacancy-formation-energy","display_name":"oxygen vacancy formation energy","score":0.8799999952316284},{"id":"https://openalex.org/keywords/magnetic-states","display_name":"magnetic states","score":0.75},{"id":"https://openalex.org/keywords/ferromagnetic-phase","display_name":"ferromagnetic phase","score":0.7799999713897705},{"id":"https://openalex.org/keywords/paramagnetic-phase","display_name":"paramagnetic phase","score":0.9829999804496765},{"id":"https://openalex.org/keywords/3d-transition-metal-doping","display_name":"3d transition metal doping","score":0.8410000205039978},{"id":"https://openalex.org/keywords/double-exchange","display_name":"double exchange","score":0.902999997138977},{"id":"https://openalex.org/keywords/perovskite-oxides","display_name":"perovskite oxides","score":0.8870000243186951},{"id":"https://openalex.org/keywords/mixed-ionic-electronic-conduction","display_name":"mixed ionic-electronic conduction","score":0.8610000014305115},{"id":"https://openalex.org/keywords/oxide-ion-conductors","display_name":"oxygen ion conductors","score":0.7979999780654907},{"id":"https://openalex.org/keywords/doping-effects","display_name":"dopant effects","score":0.503000020980835}],"concepts":[{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.7806000113487244},{"id":"https://openalex.org/C82217956","wikidata":"https://www.wikidata.org/wiki/Q184207","display_name":"Ferromagnetism","level":2,"score":0.7013999819755554},{"id":"https://openalex.org/C114221277","wikidata":"https://www.wikidata.org/wiki/Q899743","display_name":"Vacancy defect","level":2,"score":0.6664999723434448},{"id":"https://openalex.org/C540031477","wikidata":"https://www.wikidata.org/wiki/Q629","display_name":"Oxygen","level":2,"score":0.6025000214576721},{"id":"https://openalex.org/C191952053","wikidata":"https://www.wikidata.org/wiki/Q15119237","display_name":"Dopant","level":3,"score":0.5715000033378601},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.565500020980835},{"id":"https://openalex.org/C57863236","wikidata":"https://www.wikidata.org/wiki/Q1130571","display_name":"Doping","level":2,"score":0.5640000104904175},{"id":"https://openalex.org/C124712363","wikidata":"https://www.wikidata.org/wiki/Q188479","display_name":"Paramagnetism","level":2,"score":0.5217000246047974},{"id":"https://openalex.org/C155011858","wikidata":"https://www.wikidata.org/wiki/Q3036449","display_name":"Perovskite (structure)","level":2,"score":0.42719998955726624},{"id":"https://openalex.org/C174771821","wikidata":"https://www.wikidata.org/wiki/Q780736","display_name":"Exchange interaction","level":3,"score":0.41850000619888306},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.38510000705718994},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3479999899864197},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.3248000144958496}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1103/6ycm-9ttt","doi":"https://doi.org/10.1103/6ycm-9ttt","is_oa":true,"landing_page_url":"https://doi.org/10.1103/6ycm-9ttt","pdf_url":null,"source":{"id":"https://openalex.org/S2786256796","display_name":"Physical Review Materials","issn_l":"2475-9953","issn":["2475-9953","2476-0455"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-2","ki-jl-1","norway-1","poland-70","russia-white-list-1"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review Materials","raw_type":"journal-article"},{"id":"pmh:oai:arXiv.org:2507.07614","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2507.07614","pdf_url":"https://arxiv.org/pdf/2507.07614","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"pmh:oai:publica.fraunhofer.de:publica/523699","doi":null,"is_oa":false,"landing_page_url":"https://publica.fraunhofer.de/handle/publica/523699","pdf_url":null,"source":{"id":"https://openalex.org/S4306400318","display_name":"Fraunhofer-Publica (Fraunhofer-Gesellschaft)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4923324","host_organization_name":"Fraunhofer-Gesellschaft","host_organization_lineage":["https://openalex.org/I4923324"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"journal article"},{"id":"doi:10.48550/arxiv.2507.07614","doi":"https://doi.org/10.48550/arxiv.2507.07614","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2507.07614","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":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"doi:10.1103/6ycm-9ttt","doi":"https://doi.org/10.1103/6ycm-9ttt","is_oa":true,"landing_page_url":"https://doi.org/10.1103/6ycm-9ttt","pdf_url":null,"source":{"id":"https://openalex.org/S2786256796","display_name":"Physical Review Materials","issn_l":"2475-9953","issn":["2475-9953","2476-0455"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-2","ki-jl-1","norway-1","poland-70","russia-white-list-1"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review Materials","raw_type":"journal-article"},"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"score":0.511029839515686,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"study_designs":[],"awards":[{"id":"https://openalex.org/G639202185","display_name":"Efficient QUantum ALgorithms for IndusTrY","funder_award_id":"101080142","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"}],"funders":[{"id":"https://openalex.org/F4320310998","display_name":"Capgemini","ror":"https://ror.org/03qx9tc91"},{"id":"https://openalex.org/F4320311034","display_name":"Technische Universit\u00e4t Chemnitz","ror":"https://ror.org/00a208s56"},{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":57,"referenced_works":["https://openalex.org/W1569308213","https://openalex.org/W1576481752","https://openalex.org/W1815098243","https://openalex.org/W1965500612","https://openalex.org/W1966803252","https://openalex.org/W1970127494","https://openalex.org/W1981368803","https://openalex.org/W1984650973","https://openalex.org/W1985628158","https://openalex.org/W1986731219","https://openalex.org/W1988083269","https://openalex.org/W1998256058","https://openalex.org/W2007395042","https://openalex.org/W2010562712","https://openalex.org/W2012195413","https://openalex.org/W2015505161","https://openalex.org/W2024131932","https://openalex.org/W2024764477","https://openalex.org/W2025131202","https://openalex.org/W2029990208","https://openalex.org/W2031349163","https://openalex.org/W2032149933","https://openalex.org/W2032345341","https://openalex.org/W2036045951","https://openalex.org/W2040942771","https://openalex.org/W2050518583","https://openalex.org/W2050693716","https://openalex.org/W2051643073","https://openalex.org/W2052763683","https://openalex.org/W2055165130","https://openalex.org/W2070449624","https://openalex.org/W2085378250","https://openalex.org/W2119779022","https://openalex.org/W2146105797","https://openalex.org/W2156513070","https://openalex.org/W2171092758","https://openalex.org/W2314634692","https://openalex.org/W2329217464","https://openalex.org/W2330266625","https://openalex.org/W2419181527","https://openalex.org/W2762956254","https://openalex.org/W2779903073","https://openalex.org/W2803823472","https://openalex.org/W3004593261","https://openalex.org/W3022334383","https://openalex.org/W3043613172","https://openalex.org/W3083354262","https://openalex.org/W3139112222","https://openalex.org/W3162018762","https://openalex.org/W3164457037","https://openalex.org/W3182085380","https://openalex.org/W3205056005","https://openalex.org/W4378188471","https://openalex.org/W4388080120","https://openalex.org/W4391142464","https://openalex.org/W4399302172","https://openalex.org/W4401916766"],"related_works":[],"abstract_inverted_index":{"Oxygen":[0],"vacancies":[1],"are":[2,75,100],"critical":[3],"for":[4,24,154],"determining":[5],"the":[6,50,58,64,70,82,95,105,109,113,117,135,150],"electrochemical":[7],"performance":[8],"of":[9,52,84,152],"fast":[10],"oxygen":[11,59,88,96,159],"ion":[12],"conductors.":[13],"The":[14],"perovskite":[15,163],"La":[16],"0.5":[17,19],"Sr":[18],"CoO":[20],"3":[21,53],",":[22],"known":[23],"its":[25,36],"excellent":[26],"mixed":[27],"ionic-electronic":[28],"conduction,":[29],"has":[30],"attracted":[31],"significant":[32],"attention":[33],"due":[34,125],"to":[35,47,80,126],"favorable":[37],"vacancy":[38,60,89,97,118,160],"characteristics.":[39],"In":[40],"this":[41],"study,":[42],"we":[43],"employ":[44],"first-principles":[45],"calculations":[46],"systematically":[48],"investigate":[49],"impact":[51],"d":[54],"transition-metal":[55],"doping":[56,145],"on":[57,87,103,134],"formation":[61,98,119],"energies":[62,99],"in":[63,77,121,141,144,162],"perovskite.":[65],"Two":[66],"magnetic":[67,85,110,114,155],"states,":[68,74],"namely":[69],"ferromagnetic":[71,136],"and":[72,108],"paramagnetic":[73],"considered":[76],"our":[78],"models":[79],"capture":[81],"influence":[83],"effects":[86,156],"energetics.":[90],"Our":[91],"results":[92],"reveal":[93],"that":[94,131],"strongly":[101],"dependent":[102],"both":[104],"dopant":[106],"species":[107],"state.":[111],"Notably,":[112],"states":[115],"alter":[116],"energy":[120],"a":[122],"dopant-specific":[123],"manner":[124],"double":[127],"exchange":[128],"interactions,":[129],"indicating":[130],"relying":[132],"solely":[133],"ground":[137],"state":[138],"may":[139],"result":[140],"misleading":[142],"trends":[143],"behavior.":[146],"These":[147],"findings":[148],"emphasize":[149],"importance":[151],"accounting":[153],"when":[157],"investigating":[158],"properties":[161],"oxides.":[164]},"counts_by_year":[{"year":2025,"cited_by_count":1}],"updated_date":"2026-10-16T09:59:22.235173","created_date":"2026-08-19T00:00:00"}
