{"id":"https://openalex.org/W4280488495","doi":"https://doi.org/10.3390/sym14051050","title":"Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces","display_name":"Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces","publication_year":2022,"publication_date":"2022-05-20","ids":{"openalex":"https://openalex.org/W4280488495","doi":"https://doi.org/10.3390/sym14051050"},"language":"en","primary_location":{"id":"doi:10.3390/sym14051050","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym14051050","pdf_url":"https://www.mdpi.com/2073-8994/14/5/1050/pdf?version=1653028928","source":{"id":"https://openalex.org/S190787756","display_name":"Symmetry","issn_l":"2073-8994","issn":["2073-8994"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Symmetry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.mdpi.com/2073-8994/14/5/1050/pdf?version=1653028928","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5020698874","display_name":"R. I. Eglitis","orcid":"https://orcid.org/0000-0002-8772-257X"},"institutions":[{"id":"https://openalex.org/I91123046","display_name":"University of Latvia","ror":"https://ror.org/05g3mes96","country_code":"LV","type":"education","lineage":["https://openalex.org/I91123046"]}],"countries":["LV"],"is_corresponding":true,"raw_author_name":"Roberts I. Eglitis","raw_affiliation_strings":["Institute of Solid State Physics, University of Latvia, 8 Kengaraga Street, LV1063 Riga, Latvia"],"affiliations":[{"raw_affiliation_string":"Institute of Solid State Physics, University of Latvia, 8 Kengaraga Street, LV1063 Riga, Latvia","institution_ids":["https://openalex.org/I91123046"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005895667","display_name":"J. Pur\u0101ns","orcid":"https://orcid.org/0000-0002-0358-6479"},"institutions":[{"id":"https://openalex.org/I91123046","display_name":"University of Latvia","ror":"https://ror.org/05g3mes96","country_code":"LV","type":"education","lineage":["https://openalex.org/I91123046"]}],"countries":["LV"],"is_corresponding":false,"raw_author_name":"Juris Purans","raw_affiliation_strings":["Institute of Solid State Physics, University of Latvia, 8 Kengaraga Street, LV1063 Riga, Latvia"],"affiliations":[{"raw_affiliation_string":"Institute of Solid State Physics, University of Latvia, 8 Kengaraga Street, LV1063 Riga, Latvia","institution_ids":["https://openalex.org/I91123046"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083414243","display_name":"Anatoli I. Popov","orcid":"https://orcid.org/0000-0003-2795-9361"},"institutions":[{"id":"https://openalex.org/I91123046","display_name":"University of Latvia","ror":"https://ror.org/05g3mes96","country_code":"LV","type":"education","lineage":["https://openalex.org/I91123046"]}],"countries":["LV"],"is_corresponding":false,"raw_author_name":"Anatoli I. Popov","raw_affiliation_strings":["Institute of Solid State Physics, University of Latvia, 8 Kengaraga Street, LV1063 Riga, Latvia"],"affiliations":[{"raw_affiliation_string":"Institute of Solid State Physics, University of Latvia, 8 Kengaraga Street, LV1063 Riga, Latvia","institution_ids":["https://openalex.org/I91123046"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035011242","display_name":"Dmitry Bocharov","orcid":"https://orcid.org/0000-0002-1339-2395"},"institutions":[{"id":"https://openalex.org/I91123046","display_name":"University of Latvia","ror":"https://ror.org/05g3mes96","country_code":"LV","type":"education","lineage":["https://openalex.org/I91123046"]}],"countries":["LV"],"is_corresponding":false,"raw_author_name":"Dmitry Bocharov","raw_affiliation_strings":["Institute of Solid State Physics, University of Latvia, 8 Kengaraga Street, LV1063 Riga, Latvia"],"affiliations":[{"raw_affiliation_string":"Institute of Solid State Physics, University of Latvia, 8 Kengaraga Street, LV1063 Riga, Latvia","institution_ids":["https://openalex.org/I91123046"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046757906","display_name":"A. Chekhovska","orcid":"https://orcid.org/0000-0002-2189-8193"},"institutions":[{"id":"https://openalex.org/I91123046","display_name":"University of Latvia","ror":"https://ror.org/05g3mes96","country_code":"LV","type":"education","lineage":["https://openalex.org/I91123046"]}],"countries":["LV"],"is_corresponding":false,"raw_author_name":"Anastasiia Chekhovska","raw_affiliation_strings":["Institute of Solid State Physics, University of Latvia, 8 Kengaraga Street, LV1063 Riga, Latvia"],"affiliations":[{"raw_affiliation_string":"Institute of Solid State Physics, University of Latvia, 8 Kengaraga Street, LV1063 Riga, Latvia","institution_ids":["https://openalex.org/I91123046"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5041388467","display_name":"Ran Jia","orcid":"https://orcid.org/0009-0001-6608-8012"},"institutions":[{"id":"https://openalex.org/I194450716","display_name":"Jilin University","ror":"https://ror.org/00js3aw79","country_code":"CN","type":"education","lineage":["https://openalex.org/I194450716"]},{"id":"https://openalex.org/I91123046","display_name":"University of Latvia","ror":"https://ror.org/05g3mes96","country_code":"LV","type":"education","lineage":["https://openalex.org/I91123046"]}],"countries":["CN","LV"],"is_corresponding":true,"raw_author_name":"Ran Jia","raw_affiliation_strings":["Institute of Solid State Physics, University of Latvia, 8 Kengaraga Street, LV1063 Riga, Latvia","Laboratory of Theoretical and Computation Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China"],"affiliations":[{"raw_affiliation_string":"Institute of Solid State Physics, University of Latvia, 8 Kengaraga Street, LV1063 Riga, Latvia","institution_ids":["https://openalex.org/I91123046"]},{"raw_affiliation_string":"Laboratory of Theoretical and Computation Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China","institution_ids":["https://openalex.org/I194450716"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5020698874","https://openalex.org/A5041388467"],"corresponding_institution_ids":["https://openalex.org/I194450716","https://openalex.org/I91123046"],"apc_list":{"value":2000,"currency":"CHF","value_usd":2165},"apc_paid":{"value":2000,"currency":"CHF","value_usd":2165},"fwci":3.3003,"has_fulltext":false,"cited_by_count":45,"citation_normalized_percentile":{"value":0.93425482,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"14","issue":"5","first_page":"1050","last_page":"1050"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12588","display_name":"Electronic and Structural Properties of Oxides","score":1.0,"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/T12588","display_name":"Electronic and Structural Properties of Oxides","score":1.0,"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":0.9993000030517578,"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/T10472","display_name":"Semiconductor materials and devices","score":0.9958999752998352,"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/ab-initio","display_name":"Ab initio","score":0.6152248978614807},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.6089663505554199},{"id":"https://openalex.org/keywords/atom","display_name":"Atom (system on chip)","score":0.5492553114891052},{"id":"https://openalex.org/keywords/computation","display_name":"Computation","score":0.5455368161201477},{"id":"https://openalex.org/keywords/layer","display_name":"Layer (electronics)","score":0.5319944024085999},{"id":"https://openalex.org/keywords/perovskite","display_name":"Perovskite (structure)","score":0.47690415382385254},{"id":"https://openalex.org/keywords/relaxation","display_name":"Relaxation (psychology)","score":0.47344064712524414},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.4333387613296509},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.4150785207748413},{"id":"https://openalex.org/keywords/condensed-matter-physics","display_name":"Condensed matter physics","score":0.36523357033729553},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.3254353404045105},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.25268054008483887},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.16969212889671326},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.12583816051483154},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.11732697486877441},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.06577306985855103}],"concepts":[{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6152248978614807},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.6089663505554199},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.5492553114891052},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.5455368161201477},{"id":"https://openalex.org/C2779227376","wikidata":"https://www.wikidata.org/wiki/Q6505497","display_name":"Layer (electronics)","level":2,"score":0.5319944024085999},{"id":"https://openalex.org/C155011858","wikidata":"https://www.wikidata.org/wiki/Q3036449","display_name":"Perovskite (structure)","level":2,"score":0.47690415382385254},{"id":"https://openalex.org/C2776029896","wikidata":"https://www.wikidata.org/wiki/Q3935810","display_name":"Relaxation (psychology)","level":2,"score":0.47344064712524414},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.4333387613296509},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.4150785207748413},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.36523357033729553},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.3254353404045105},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.25268054008483887},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.16969212889671326},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.12583816051483154},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.11732697486877441},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.06577306985855103},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.0},{"id":"https://openalex.org/C77805123","wikidata":"https://www.wikidata.org/wiki/Q161272","display_name":"Social psychology","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.3390/sym14051050","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym14051050","pdf_url":"https://www.mdpi.com/2073-8994/14/5/1050/pdf?version=1653028928","source":{"id":"https://openalex.org/S190787756","display_name":"Symmetry","issn_l":"2073-8994","issn":["2073-8994"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Symmetry","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:249c40451f2e47aea50c84f2017f9bc0","is_oa":true,"landing_page_url":"https://doaj.org/article/249c40451f2e47aea50c84f2017f9bc0","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Symmetry, Vol 14, Iss 5, p 1050 (2022)","raw_type":"article"},{"id":"pmh:oai:dspace.lu.lv:7/61079","is_oa":true,"landing_page_url":"https://www.mdpi.com/2073-8994/14/5/1050","pdf_url":null,"source":{"id":"https://openalex.org/S4377196444","display_name":"E-resource repository of the University of Latvia (University of Latvia)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I91123046","host_organization_name":"University of Latvia","host_organization_lineage":["https://openalex.org/I91123046"],"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":"","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:mdpi.com:/2073-8994/14/5/1050/","is_oa":true,"landing_page_url":"https://dx.doi.org/10.3390/sym14051050","pdf_url":null,"source":{"id":"https://openalex.org/S4306400947","display_name":"MDPI (MDPI AG)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210097602","host_organization_name":"Multidisciplinary Digital Publishing Institute (Switzerland)","host_organization_lineage":["https://openalex.org/I4210097602"],"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":"Symmetry","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.3390/sym14051050","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym14051050","pdf_url":"https://www.mdpi.com/2073-8994/14/5/1050/pdf?version=1653028928","source":{"id":"https://openalex.org/S190787756","display_name":"Symmetry","issn_l":"2073-8994","issn":["2073-8994"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Symmetry","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4280488495.pdf","grobid_xml":"https://content.openalex.org/works/W4280488495.grobid-xml"},"referenced_works_count":96,"referenced_works":["https://openalex.org/W1109611416","https://openalex.org/W1446608024","https://openalex.org/W1578260595","https://openalex.org/W1637550720","https://openalex.org/W1639852957","https://openalex.org/W1643713250","https://openalex.org/W1656990069","https://openalex.org/W1967443181","https://openalex.org/W1969888286","https://openalex.org/W1973259813","https://openalex.org/W1987166753","https://openalex.org/W1989099817","https://openalex.org/W1993717184","https://openalex.org/W1998830374","https://openalex.org/W1999219717","https://openalex.org/W1999732190","https://openalex.org/W2000019378","https://openalex.org/W2002841991","https://openalex.org/W2005470678","https://openalex.org/W2006574604","https://openalex.org/W2011751226","https://openalex.org/W2012585746","https://openalex.org/W2019017977","https://openalex.org/W2021426961","https://openalex.org/W2023271753","https://openalex.org/W2029009039","https://openalex.org/W2029602555","https://openalex.org/W2031773671","https://openalex.org/W2032558562","https://openalex.org/W2034519399","https://openalex.org/W2036113194","https://openalex.org/W2036926759","https://openalex.org/W2038533471","https://openalex.org/W2038595562","https://openalex.org/W2038992177","https://openalex.org/W2046658848","https://openalex.org/W2047064406","https://openalex.org/W2047367090","https://openalex.org/W2047613278","https://openalex.org/W2049079467","https://openalex.org/W2049459848","https://openalex.org/W2051681458","https://openalex.org/W2058240263","https://openalex.org/W2058266710","https://openalex.org/W2067993939","https://openalex.org/W2072860646","https://openalex.org/W2078920249","https://openalex.org/W2089851326","https://openalex.org/W2090135568","https://openalex.org/W2105748164","https://openalex.org/W2110370356","https://openalex.org/W2114266015","https://openalex.org/W2118131383","https://openalex.org/W2123341466","https://openalex.org/W2128342055","https://openalex.org/W2134344701","https://openalex.org/W2148975742","https://openalex.org/W2157575669","https://openalex.org/W2162682097","https://openalex.org/W2216253856","https://openalex.org/W2220920889","https://openalex.org/W2246414389","https://openalex.org/W2247598714","https://openalex.org/W2313185829","https://openalex.org/W2314957005","https://openalex.org/W2325754204","https://openalex.org/W2330905567","https://openalex.org/W2346189324","https://openalex.org/W2475545598","https://openalex.org/W2590803368","https://openalex.org/W2619609791","https://openalex.org/W2626494291","https://openalex.org/W2736408969","https://openalex.org/W2767310751","https://openalex.org/W2787552541","https://openalex.org/W2792346446","https://openalex.org/W2800358655","https://openalex.org/W2806503287","https://openalex.org/W2886271263","https://openalex.org/W2893031897","https://openalex.org/W2895895307","https://openalex.org/W2907789144","https://openalex.org/W2922254025","https://openalex.org/W2944921609","https://openalex.org/W2953167191","https://openalex.org/W2976510444","https://openalex.org/W2977358600","https://openalex.org/W3081107406","https://openalex.org/W3112329132","https://openalex.org/W3156403601","https://openalex.org/W3168163637","https://openalex.org/W3206342348","https://openalex.org/W3207006155","https://openalex.org/W3209772775","https://openalex.org/W3215524459","https://openalex.org/W3216315743"],"related_works":["https://openalex.org/W4235610710","https://openalex.org/W2071676860","https://openalex.org/W2063391978","https://openalex.org/W800251536","https://openalex.org/W2595508481","https://openalex.org/W4287877216","https://openalex.org/W2065301963","https://openalex.org/W1977712382","https://openalex.org/W240981405","https://openalex.org/W1995432846"],"abstract_inverted_index":{"We":[0],"present":[1],"and":[2,9,17,30,43,62,69,87,104,133,150,159,170,180],"discuss":[3],"the":[4,36,79,81,88,130,148,156,168],"results":[5],"of":[6,28],"surface":[7,59,72,107],"relaxation":[8],"rumpling":[10],"computations":[11,39,56],"for":[12,40,57],"ReO3,":[13,65,100],"WO3,":[14,66,101],"SrTiO3,":[15],"BaTiO3":[16],"BaZrO3":[18,70,105,134],"(001)":[19,45,71,106,144,177],"surfaces":[20,178],"employing":[21],"a":[22],"hybrid":[23],"B3LYP":[24,38,53],"or":[25,54],"B3PW":[26,55],"description":[27],"exchange":[29],"correlation.":[31],"In":[32,47],"particular,":[33],"we":[34],"perform":[35],"first":[37,120],"O-terminated":[41],"ReO3":[42,157,172],"WO3":[44,160,176],"surfaces.":[46,145],"most":[48],"cases,":[49],"according":[50],"to":[51],"our":[52],"both":[58],"terminations":[60],"BO2-":[61],"O,":[63],"AO-terminated":[64],"BaTiO3,":[67,102,131],"SrTiO3":[68,103,132],"upper":[73],"layer":[74,83,90],"atoms":[75,84],"shift":[76,85,93],"downwards,":[77],"towards":[78],"bulk,":[80],"second":[82],"upwards":[86],"third":[89],"atoms,":[91],"again,":[92],"downwards.":[94],"Our":[95,119],"ab":[96],"initio":[97],"computes":[98],"that":[99,123],"\u0393-\u0393":[108,117],"bandgaps":[109],"are":[110,137,163],"always":[111,138],"smaller":[112,139],"than":[113,140,166],"their":[114,142],"respective":[115],"bulk":[116,136,162],"bandgaps.":[118],"principles":[121],"compute":[122],"B-O":[124],"atom":[125],"chemical":[126,152],"bond":[127,153],"populations":[128,154],"in":[129,155],"perovskite":[135],"near":[141,167],"BO2-terminated":[143],"Just":[146],"opposite,":[147],"Re-O":[149],"W-O":[151],"(0.212e)":[158],"(0.142e)":[161],"slightly":[164],"larger":[165],"ReO2":[169],"WO2-terminated":[171],"as":[173,175],"well":[174],"(0.170e":[179],"0.108e,":[181],"respectively).":[182]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":13},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":15},{"year":2022,"cited_by_count":10}],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}