{"id":"https://openalex.org/W7212235709","doi":"https://doi.org/10.1103/fkxl-hm4l","title":"Role of local disorder in surface properties of inorganic halide perovskites","display_name":"Role of local disorder in surface properties of inorganic halide perovskites","publication_year":2026,"publication_date":"2026-09-11","ids":{"openalex":"https://openalex.org/W7212235709","doi":"https://doi.org/10.1103/fkxl-hm4l"},"language":"en","primary_location":{"id":"doi:10.1103/fkxl-hm4l","doi":"https://doi.org/10.1103/fkxl-hm4l","is_oa":false,"landing_page_url":"https://doi.org/10.1103/fkxl-hm4l","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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review Materials","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://hal.science/hal-05777724","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5058405927","display_name":"Jasurbek Gulomov","orcid":"https://orcid.org/0000-0001-7516-987X","observed_orcids":["https://orcid.org/0000-0001-7516-987X"]},"institutions":[{"id":"https://openalex.org/I2738703131","display_name":"Commissariat \u00e0 l'\u00c9nergie Atomique et aux \u00c9nergies Alternatives","ror":"https://ror.org/00jjx8s55","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131"]},{"id":"https://openalex.org/I277688954","display_name":"Universit\u00e9 Paris-Saclay","ror":"https://ror.org/03xjwb503","country_code":"FR","type":"education","lineage":["https://openalex.org/I277688954"]},{"id":"https://openalex.org/I4405261467","display_name":"Service de Recherche en Corrosion et Comportement des Mat\u00e9riaux","ror":"https://ror.org/05bjjq434","country_code":"FR","type":"facility","lineage":["https://openalex.org/I2738703131","https://openalex.org/I4405261207","https://openalex.org/I4405261467"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Jasurbek Gulomov","raw_affiliation_strings":["CEA","Service de recherche en Corrosion et Comportement des Mat\u00e9riaux","Universit\u00e9 Paris-Saclay"],"raw_orcid":"https://orcid.org/0000-0001-7516-987X","affiliations":[{"raw_affiliation_string":"CEA","institution_ids":["https://openalex.org/I2738703131"]},{"raw_affiliation_string":"Service de recherche en Corrosion et Comportement des Mat\u00e9riaux","institution_ids":["https://openalex.org/I4405261467"]},{"raw_affiliation_string":"Universit\u00e9 Paris-Saclay","institution_ids":["https://openalex.org/I277688954"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013938944","display_name":"Guido Roma","orcid":"https://orcid.org/0000-0002-9779-4868","observed_orcids":["https://orcid.org/0000-0002-9779-4868"]},"institutions":[{"id":"https://openalex.org/I2738703131","display_name":"Commissariat \u00e0 l'\u00c9nergie Atomique et aux \u00c9nergies Alternatives","ror":"https://ror.org/00jjx8s55","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131"]},{"id":"https://openalex.org/I277688954","display_name":"Universit\u00e9 Paris-Saclay","ror":"https://ror.org/03xjwb503","country_code":"FR","type":"education","lineage":["https://openalex.org/I277688954"]},{"id":"https://openalex.org/I4405261467","display_name":"Service de Recherche en Corrosion et Comportement des Mat\u00e9riaux","ror":"https://ror.org/05bjjq434","country_code":"FR","type":"facility","lineage":["https://openalex.org/I2738703131","https://openalex.org/I4405261207","https://openalex.org/I4405261467"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Guido Roma","raw_affiliation_strings":["CEA","Service de recherche en Corrosion et Comportement des Mat\u00e9riaux","Universit\u00e9 Paris-Saclay"],"raw_orcid":"https://orcid.org/0000-0002-9779-4868","affiliations":[{"raw_affiliation_string":"CEA","institution_ids":["https://openalex.org/I2738703131"]},{"raw_affiliation_string":"Service de recherche en Corrosion et Comportement des Mat\u00e9riaux","institution_ids":["https://openalex.org/I4405261467"]},{"raw_affiliation_string":"Universit\u00e9 Paris-Saclay","institution_ids":["https://openalex.org/I277688954"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052667018","display_name":"Marios Zacharias","orcid":"https://orcid.org/0000-0002-7052-5684","observed_orcids":["https://orcid.org/0000-0002-7052-5684"]},"institutions":[{"id":"https://openalex.org/I148518341","display_name":"Cyprus Institute","ror":"https://ror.org/01q8k8p90","country_code":"CY","type":"other","lineage":["https://openalex.org/I148518341"]}],"countries":["CY"],"is_corresponding":false,"raw_author_name":"Marios Zacharias","raw_affiliation_strings":["Cyprus Institute"],"raw_orcid":"https://orcid.org/0000-0002-7052-5684","affiliations":[{"raw_affiliation_string":"Cyprus Institute","institution_ids":["https://openalex.org/I148518341"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055401545","display_name":"Jacky Even","orcid":"https://orcid.org/0000-0002-4607-3390","observed_orcids":["https://orcid.org/0000-0002-4607-3390"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I28221208","display_name":"Institut National des Sciences Appliqu\u00e9es de Rennes","ror":"https://ror.org/04xaa4j22","country_code":"FR","type":"education","lineage":["https://openalex.org/I28221208","https://openalex.org/I56067802"]},{"id":"https://openalex.org/I4210138837","display_name":"Fonctions Optiques pour les Technologies de l\u2019information","ror":"https://ror.org/03yn94905","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I28221208","https://openalex.org/I4210095849","https://openalex.org/I4210138837","https://openalex.org/I56067802"]},{"id":"https://openalex.org/I56067802","display_name":"Universit\u00e9 de Rennes","ror":"https://ror.org/015m7wh34","country_code":"FR","type":"education","lineage":["https://openalex.org/I56067802"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Jacky Even","raw_affiliation_strings":["CNRS","FOTON - UMR 6082","INSA Rennes","Univ Rennes"],"raw_orcid":"https://orcid.org/0000-0002-4607-3390","affiliations":[{"raw_affiliation_string":"CNRS","institution_ids":["https://openalex.org/I1294671590"]},{"raw_affiliation_string":"FOTON - UMR 6082","institution_ids":["https://openalex.org/I4210138837"]},{"raw_affiliation_string":"INSA Rennes","institution_ids":["https://openalex.org/I28221208"]},{"raw_affiliation_string":"Univ Rennes","institution_ids":["https://openalex.org/I56067802"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5013980649","display_name":"Claudine Katan","orcid":"https://orcid.org/0000-0002-2017-5823","observed_orcids":["https://orcid.org/0000-0002-2017-5823"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I28221208","display_name":"Institut National des Sciences Appliqu\u00e9es de Rennes","ror":"https://ror.org/04xaa4j22","country_code":"FR","type":"education","lineage":["https://openalex.org/I28221208","https://openalex.org/I56067802"]},{"id":"https://openalex.org/I4210090783","display_name":"Institut des Sciences Chimiques de Rennes","ror":"https://ror.org/00adwkx90","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I28221208","https://openalex.org/I4210090783","https://openalex.org/I4210115835","https://openalex.org/I4210128300","https://openalex.org/I56067802"]},{"id":"https://openalex.org/I4210115835","display_name":"\u00c9cole Nationale Sup\u00e9rieure de Chimie de Rennes","ror":"https://ror.org/01h0ffh48","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210115835","https://openalex.org/I56067802"]},{"id":"https://openalex.org/I56067802","display_name":"Universit\u00e9 de Rennes","ror":"https://ror.org/015m7wh34","country_code":"FR","type":"education","lineage":["https://openalex.org/I56067802"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Claudine Katan","raw_affiliation_strings":["CNRS","ENSCR","INSA Rennes","ISCR - UMR 6226","Univ Rennes"],"raw_orcid":"https://orcid.org/0000-0002-2017-5823","affiliations":[{"raw_affiliation_string":"CNRS","institution_ids":["https://openalex.org/I1294671590"]},{"raw_affiliation_string":"ENSCR","institution_ids":["https://openalex.org/I4210115835"]},{"raw_affiliation_string":"INSA Rennes","institution_ids":["https://openalex.org/I28221208"]},{"raw_affiliation_string":"ISCR - UMR 6226","institution_ids":["https://openalex.org/I4210090783"]},{"raw_affiliation_string":"Univ Rennes","institution_ids":["https://openalex.org/I56067802"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":10,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.54817041,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"10","issue":"9","first_page":"095401","last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10247","display_name":"Perovskite Materials and Applications","score":0.9887999892234802,"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"}},"topics":[{"id":"https://openalex.org/T10247","display_name":"Perovskite Materials and Applications","score":0.9887999892234802,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0024999999441206455,"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/T10275","display_name":"2D Materials and Applications","score":0.0010000000474974513,"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/inorganic-halide-perovskites","display_name":"inorganic halide perovskites","score":0.9819999933242798},{"id":"https://openalex.org/keywords/local-structural-disorder","display_name":"local structural disorder","score":0.8539999723434448},{"id":"https://openalex.org/keywords/surface-properties","display_name":"surface properties","score":0.7900000214576721},{"id":"https://openalex.org/keywords/surface-energy","display_name":"surface energy","score":0.9350000023841858},{"id":"https://openalex.org/keywords/valence-band-maximum","display_name":"valence band maximum","score":0.9919999837875366},{"id":"https://openalex.org/keywords/octahedral-tilt","display_name":"octahedral tilt","score":0.7760000228881836},{"id":"https://openalex.org/keywords/surface-dipole","display_name":"surface dipole","score":0.8840000033378601},{"id":"https://openalex.org/keywords/semilocal-functionals","display_name":"semilocal functionals","score":0.8450000286102295},{"id":"https://openalex.org/keywords/interfacial-energetics","display_name":"interfacial energetics","score":0.8700000047683716}],"concepts":[{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.8877000212669373},{"id":"https://openalex.org/C171560689","wikidata":"https://www.wikidata.org/wiki/Q193086","display_name":"Halide","level":2,"score":0.7322999835014343},{"id":"https://openalex.org/C155011858","wikidata":"https://www.wikidata.org/wiki/Q3036449","display_name":"Perovskite (structure)","level":2,"score":0.46720001101493835},{"id":"https://openalex.org/C2776799497","wikidata":"https://www.wikidata.org/wiki/Q484298","display_name":"Surface (topology)","level":2,"score":0.4099999964237213},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.38019999861717224},{"id":"https://openalex.org/C42360764","wikidata":"https://www.wikidata.org/wiki/Q83588","display_name":"Chemical engineering","level":1,"score":0.3621000051498413},{"id":"https://openalex.org/C138999460","wikidata":"https://www.wikidata.org/wiki/Q787619","display_name":"Solid solution","level":2,"score":0.2612999975681305},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.25949999690055847},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.2540000081062317},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.23989999294281006}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1103/fkxl-hm4l","doi":"https://doi.org/10.1103/fkxl-hm4l","is_oa":false,"landing_page_url":"https://doi.org/10.1103/fkxl-hm4l","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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review Materials","raw_type":"journal-article"},{"id":"pmh:oai:HAL:hal-05777724v1","doi":null,"is_oa":true,"landing_page_url":"https://hal.science/hal-05777724","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4405252976","host_organization_name":"Centre pour la Communication Scientifique Directe","host_organization_lineage":["https://openalex.org/I4405252976"],"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":"Physical Review Materials, 2026, 10 (9), pp.095401. ⟨10.1103/fkxl-hm4l⟩","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"pmh:oai:HAL:hal-05777724v1","doi":null,"is_oa":true,"landing_page_url":"https://hal.science/hal-05777724","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4405252976","host_organization_name":"Centre pour la Communication Scientifique Directe","host_organization_lineage":["https://openalex.org/I4405252976"],"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":"Physical Review Materials, 2026, 10 (9), pp.095401. ⟨10.1103/fkxl-hm4l⟩","raw_type":"info:eu-repo/semantics/article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G5899941559","display_name":"Multimodal approach combining IN-situ, ex-situ and Operando CharacTerizAtion with SimUlations for Highly REliable Next Generation Photovoltaics","funder_award_id":"ANR-22-PETA-0015","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"},{"id":"https://openalex.org/G6109529119","display_name":null,"funder_award_id":"2024-A0150906018","funder_id":"https://openalex.org/F4320326256","funder_display_name":"Grand \u00c9quipement National De Calcul Intensif"},{"id":"https://openalex.org/G6794736301","display_name":null,"funder_award_id":"2026-A0190906018","funder_id":"https://openalex.org/F4320326256","funder_display_name":"Grand \u00c9quipement National De Calcul Intensif"},{"id":"https://openalex.org/G7846547929","display_name":null,"funder_award_id":"2025-A0170906018","funder_id":"https://openalex.org/F4320326256","funder_display_name":"Grand \u00c9quipement National De Calcul Intensif"}],"funders":[{"id":"https://openalex.org/F4320320883","display_name":"Agence Nationale de la Recherche","ror":"https://ror.org/00rbzpz17"},{"id":"https://openalex.org/F4320326256","display_name":"Grand \u00c9quipement National De Calcul Intensif","ror":"https://ror.org/0010d1q40"},{"id":"https://openalex.org/F4320334476","display_name":"Hopkins Population Center, Johns Hopkins University","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":65,"referenced_works":["https://openalex.org/W1604239848","https://openalex.org/W1865001351","https://openalex.org/W1967284986","https://openalex.org/W1997033987","https://openalex.org/W2000536749","https://openalex.org/W2004115981","https://openalex.org/W2004335187","https://openalex.org/W2065936390","https://openalex.org/W2086702546","https://openalex.org/W2120145199","https://openalex.org/W2216441014","https://openalex.org/W2325404974","https://openalex.org/W2460326570","https://openalex.org/W2522701226","https://openalex.org/W2542099185","https://openalex.org/W2556209530","https://openalex.org/W2582484306","https://openalex.org/W2738471381","https://openalex.org/W2766100403","https://openalex.org/W2781389892","https://openalex.org/W2790164667","https://openalex.org/W2794567091","https://openalex.org/W2806673750","https://openalex.org/W2809524788","https://openalex.org/W2909997657","https://openalex.org/W2945646630","https://openalex.org/W2946465527","https://openalex.org/W2952776339","https://openalex.org/W2971022719","https://openalex.org/W2995188338","https://openalex.org/W3000702915","https://openalex.org/W3001331348","https://openalex.org/W3027611421","https://openalex.org/W3049679689","https://openalex.org/W3099999417","https://openalex.org/W3129406473","https://openalex.org/W3154772884","https://openalex.org/W3200593015","https://openalex.org/W3202307360","https://openalex.org/W3206304950","https://openalex.org/W3213715607","https://openalex.org/W4200171387","https://openalex.org/W4200318303","https://openalex.org/W4205242553","https://openalex.org/W4210245505","https://openalex.org/W4327853910","https://openalex.org/W4375949522","https://openalex.org/W4382279635","https://openalex.org/W4385416888","https://openalex.org/W4386139146","https://openalex.org/W4386161431","https://openalex.org/W4387015435","https://openalex.org/W4387303695","https://openalex.org/W4389225611","https://openalex.org/W4390349603","https://openalex.org/W4393410081","https://openalex.org/W4400884544","https://openalex.org/W4409526982","https://openalex.org/W4411536138","https://openalex.org/W4412073887","https://openalex.org/W4412400799","https://openalex.org/W4415439806","https://openalex.org/W4415668526","https://openalex.org/W4415947880","https://openalex.org/W4415947882"],"related_works":["https://openalex.org/W3045535303","https://openalex.org/W3106570628","https://openalex.org/W7118283650","https://openalex.org/W3034342386","https://openalex.org/W2968819590","https://openalex.org/W2969587418","https://openalex.org/W3000702915","https://openalex.org/W4411536138","https://openalex.org/W3134462778","https://openalex.org/W4310433710"],"abstract_inverted_index":{"Inorganic":[0],"halide":[1,160],"perovskites":[2,60],"are":[3],"important":[4],"optoelectronic":[5],"materials":[6],"known":[7],"to":[8,45,107,137,151,191,216],"present":[9],"anharmonicity":[10],"and":[11,211,231,256],"local":[12,19,51,74,239],"structural":[13],"disorder.":[14],"While":[15],"the":[16,48,54,80,101,108,115,139,153,156,163,170,205,209],"influence":[17],"of":[18,50,57,110,117,125,165,208,221],"disorder":[20,52,75,94,240],"on":[21,30,53,177,233],"bulk":[22],"properties":[23,32,56,224],"has":[24],"received":[25],"growing":[26],"attention,":[27],"its":[28],"impact":[29],"surface":[31,55,81,126,222],"remains":[33],"unexplored.":[34],"In":[35],"this":[36],"work,":[37],"we":[38],"use":[39],"density":[40],"functional":[41],"theory":[42],"(DFT)":[43],"calculations":[44,175],"systematically":[46],"investigate":[47],"effect":[49],"cubic":[58],"Cs\u2062BX3":[59],"(B":[61],"=":[62,66],"Sn,":[63],"Pb;":[64],"X":[65,113],"I,":[67],"Br,":[68],"Cl).":[69],"We":[70,128],"find":[71],"that":[72,146,201],"introducing":[73],"through":[76],"polymorphous":[77,178,206],"configurations":[78],"lowers":[79],"energy,":[82],"making":[83],"disordered":[84],"surfaces":[85],"more":[86,218],"thermodynamically":[87],"favorable":[88],"than":[89,225],"their":[90],"high-symmetry":[91],"counterparts.":[92],"Local":[93],"also":[95],"induces":[96],"a":[97,123,217,242],"downward":[98],"shift":[99],"in":[100,155,183],"valence":[102],"band":[103,141],"maximum":[104],"(VBM)":[105],"due":[106],"elongation":[109],"B":[111],"-":[112],"bonds,":[114],"tilt":[116],"BX6":[118],"octahedra,":[119],"as":[120,122,241],"well":[121],"modification":[124],"dipoles.":[127],"employed":[129],"semilocal":[130,147,234],"functionals":[131,148],"along":[132],"with":[133,187],"DFT-1/2":[134,166,213],"quasiparticle":[135],"corrections":[136,167,214],"determine":[138],"absolute":[140],"positions.":[142],"Our":[143],"results":[144],"reveal":[145,238],"alone":[149],"fail":[150],"capture":[152],"trends":[154],"VBM":[157,181],"across":[158],"different":[159],"compositions,":[161],"whereas":[162],"inclusion":[164],"successfully":[168],"restores":[169],"experimentally":[171],"observed":[172],"trends.":[173],"Furthermore,":[174],"based":[176],"structures":[179],"yield":[180],"values":[182],"much":[184],"closer":[185],"agreement":[186],"experimental":[188],"measurements":[189],"compared":[190],"those":[192],"obtained":[193],"from":[194],"monomorphous":[195,229],"archetypal":[196],"ordered":[197],"structures.":[198],"This":[199],"demonstrates":[200],"explicitly":[202],"accounting":[203],"for":[204,246,252],"nature":[207],"material":[210],"employing":[212],"lead":[215],"realistic":[219],"description":[220],"electronic":[223],"assuming":[226],"an":[227],"idealized":[228],"framework":[230],"relying":[232],"DFT.":[235],"These":[236],"findings":[237],"key":[243],"design":[244],"parameter":[245],"perovskite":[247],"surfaces,":[248],"opening":[249],"new":[250],"opportunities":[251],"tuning":[253],"interfacial":[254],"energetics":[255],"improving":[257],"device":[258],"performance.":[259]},"counts_by_year":[],"updated_date":"2026-11-08T12:12:28.789561","created_date":"2026-09-12T00:00:00"}