{"id":"https://openalex.org/W3207006155","doi":"https://doi.org/10.3390/sym13101920","title":"Tendencies in ABO3 Perovskite and SrF2, BaF2 and CaF2 Bulk and Surface F-Center Ab Initio Computations at High Symmetry Cubic Structure","display_name":"Tendencies in ABO3 Perovskite and SrF2, BaF2 and CaF2 Bulk and Surface F-Center Ab Initio Computations at High Symmetry Cubic Structure","publication_year":2021,"publication_date":"2021-10-12","ids":{"openalex":"https://openalex.org/W3207006155","doi":"https://doi.org/10.3390/sym13101920","mag":"3207006155"},"language":"en","primary_location":{"id":"doi:10.3390/sym13101920","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym13101920","pdf_url":"https://www.mdpi.com/2073-8994/13/10/1920/pdf?version=1634278623","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/2073-8994/13/10/1920/pdf?version=1634278623","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 Str., LV1063 Riga, Latvia"],"affiliations":[{"raw_affiliation_string":"Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., 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 Str., LV1063 Riga, Latvia"],"affiliations":[{"raw_affiliation_string":"Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., 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 Str., LV1063 Riga, Latvia"],"affiliations":[{"raw_affiliation_string":"Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., 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/I91123046","display_name":"University of Latvia","ror":"https://ror.org/05g3mes96","country_code":"LV","type":"education","lineage":["https://openalex.org/I91123046"]},{"id":"https://openalex.org/I194450716","display_name":"Jilin University","ror":"https://ror.org/00js3aw79","country_code":"CN","type":"education","lineage":["https://openalex.org/I194450716"]}],"countries":["CN","LV"],"is_corresponding":false,"raw_author_name":"Ran Jia","raw_affiliation_strings":["Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV1063 Riga, Latvia","Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China"],"affiliations":[{"raw_affiliation_string":"Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV1063 Riga, Latvia","institution_ids":["https://openalex.org/I91123046"]},{"raw_affiliation_string":"Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China","institution_ids":["https://openalex.org/I194450716"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5020698874"],"corresponding_institution_ids":["https://openalex.org/I91123046"],"apc_list":{"value":2000,"currency":"CHF","value_usd":2165},"apc_paid":{"value":2000,"currency":"CHF","value_usd":2165},"fwci":3.0293,"has_fulltext":true,"cited_by_count":50,"citation_normalized_percentile":{"value":0.9243123,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":100},"biblio":{"volume":"13","issue":"10","first_page":"1920","last_page":"1920"},"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":0.9997000098228455,"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":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10472","display_name":"Semiconductor materials and devices","score":0.9991999864578247,"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/T10311","display_name":"Advancements in Solid Oxide Fuel Cells","score":0.9991000294685364,"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/perovskite","display_name":"Perovskite (structure)","score":0.6834972500801086},{"id":"https://openalex.org/keywords/vacancy-defect","display_name":"Vacancy defect","score":0.6574718356132507},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.6009355187416077},{"id":"https://openalex.org/keywords/center","display_name":"Center (category theory)","score":0.5021786689758301},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.4670487940311432},{"id":"https://openalex.org/keywords/oxygen","display_name":"Oxygen","score":0.4414644241333008},{"id":"https://openalex.org/keywords/condensed-matter-physics","display_name":"Condensed matter physics","score":0.3421631455421448},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.288219153881073},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2649051249027252},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.13638514280319214}],"concepts":[{"id":"https://openalex.org/C155011858","wikidata":"https://www.wikidata.org/wiki/Q3036449","display_name":"Perovskite (structure)","level":2,"score":0.6834972500801086},{"id":"https://openalex.org/C114221277","wikidata":"https://www.wikidata.org/wiki/Q899743","display_name":"Vacancy defect","level":2,"score":0.6574718356132507},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.6009355187416077},{"id":"https://openalex.org/C2779463800","wikidata":"https://www.wikidata.org/wiki/Q5062222","display_name":"Center (category theory)","level":2,"score":0.5021786689758301},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.4670487940311432},{"id":"https://openalex.org/C540031477","wikidata":"https://www.wikidata.org/wiki/Q629","display_name":"Oxygen","level":2,"score":0.4414644241333008},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.3421631455421448},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.288219153881073},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2649051249027252},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.13638514280319214},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.3390/sym13101920","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym13101920","pdf_url":"https://www.mdpi.com/2073-8994/13/10/1920/pdf?version=1634278623","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:5d11a43ab6e5445e991475eed33ec2ab","is_oa":true,"landing_page_url":"https://doaj.org/article/5d11a43ab6e5445e991475eed33ec2ab","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-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Symmetry, Vol 13, Iss 10, p 1920 (2021)","raw_type":"article"},{"id":"pmh:oai:dspace.lu.lv:7/56939","is_oa":true,"landing_page_url":"https://dspace.lu.lv/dspace/handle/7/56939","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:/2073-8994/13/10/1920/","is_oa":true,"landing_page_url":"https://dx.doi.org/10.3390/sym13101920","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/sym13101920","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym13101920","pdf_url":"https://www.mdpi.com/2073-8994/13/10/1920/pdf?version=1634278623","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":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.6600000262260437}],"awards":[{"id":"https://openalex.org/G1699814950","display_name":null,"funder_award_id":"CAMART2","funder_id":"https://openalex.org/F4320332999","funder_display_name":"Horizon 2020 Framework Programme"},{"id":"https://openalex.org/G2370886509","display_name":null,"funder_award_id":"1/18/A/073","funder_id":"https://openalex.org/F4320335322","funder_display_name":"European Regional Development Fund"},{"id":"https://openalex.org/G2628364946","display_name":null,"funder_award_id":"H2020","funder_id":"https://openalex.org/F4320335322","funder_display_name":"European Regional Development Fund"},{"id":"https://openalex.org/G2773146243","display_name":null,"funder_award_id":"739508, project CAMART","funder_id":"https://openalex.org/F4320332999","funder_display_name":"Horizon 2020 Framework Programme"},{"id":"https://openalex.org/G3337388349","display_name":null,"funder_award_id":"739508","funder_id":"https://openalex.org/F4320332999","funder_display_name":"Horizon 2020 Framework Programme"},{"id":"https://openalex.org/G3992890760","display_name":null,"funder_award_id":"project CAMART2","funder_id":"https://openalex.org/F4320332999","funder_display_name":"Horizon 2020 Framework Programme"},{"id":"https://openalex.org/G8029288842","display_name":null,"funder_award_id":"739508","funder_id":"https://openalex.org/F4320323297","funder_display_name":"Latvijas Universitate"},{"id":"https://openalex.org/G922993413","display_name":null,"funder_award_id":"1.1.1.1/18/A/073","funder_id":"https://openalex.org/F4320335322","funder_display_name":"European Regional Development Fund"}],"funders":[{"id":"https://openalex.org/F4320323297","display_name":"Latvijas Universitate","ror":"https://ror.org/05g3mes96"},{"id":"https://openalex.org/F4320332999","display_name":"Horizon 2020 Framework Programme","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320335322","display_name":"European Regional Development Fund","ror":"https://ror.org/00k4n6c32"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3207006155.pdf","grobid_xml":"https://content.openalex.org/works/W3207006155.grobid-xml"},"referenced_works_count":93,"referenced_works":["https://openalex.org/W1598276624","https://openalex.org/W1643713250","https://openalex.org/W1967443181","https://openalex.org/W1970187325","https://openalex.org/W1972533801","https://openalex.org/W1973702309","https://openalex.org/W1974036288","https://openalex.org/W1977147748","https://openalex.org/W1977471763","https://openalex.org/W1978178844","https://openalex.org/W1989099817","https://openalex.org/W1995706511","https://openalex.org/W1995852726","https://openalex.org/W2003660162","https://openalex.org/W2005948942","https://openalex.org/W2007882708","https://openalex.org/W2010509405","https://openalex.org/W2011032049","https://openalex.org/W2012585746","https://openalex.org/W2013238537","https://openalex.org/W2019017977","https://openalex.org/W2022013053","https://openalex.org/W2028253894","https://openalex.org/W2034255416","https://openalex.org/W2036113194","https://openalex.org/W2036443058","https://openalex.org/W2037418185","https://openalex.org/W2038595562","https://openalex.org/W2048275687","https://openalex.org/W2049079467","https://openalex.org/W2059512015","https://openalex.org/W2061031216","https://openalex.org/W2061056654","https://openalex.org/W2064410215","https://openalex.org/W2067457893","https://openalex.org/W2098346587","https://openalex.org/W2110370356","https://openalex.org/W2110401442","https://openalex.org/W2118131383","https://openalex.org/W2124901023","https://openalex.org/W2126799697","https://openalex.org/W2140698391","https://openalex.org/W2145119542","https://openalex.org/W2152281466","https://openalex.org/W2157575669","https://openalex.org/W2167543352","https://openalex.org/W2169865670","https://openalex.org/W2294798725","https://openalex.org/W2314957005","https://openalex.org/W2330905567","https://openalex.org/W2332795265","https://openalex.org/W2344196037","https://openalex.org/W2346189324","https://openalex.org/W2576303156","https://openalex.org/W2586586186","https://openalex.org/W2591640761","https://openalex.org/W2594545357","https://openalex.org/W2615418120","https://openalex.org/W2736408969","https://openalex.org/W2736613766","https://openalex.org/W2767584622","https://openalex.org/W2782636260","https://openalex.org/W2800351054","https://openalex.org/W2884169768","https://openalex.org/W2887310948","https://openalex.org/W2887684569","https://openalex.org/W2898374759","https://openalex.org/W2902909819","https://openalex.org/W2911173984","https://openalex.org/W2911198645","https://openalex.org/W2922407912","https://openalex.org/W2976510444","https://openalex.org/W2979506326","https://openalex.org/W2990192819","https://openalex.org/W2997150445","https://openalex.org/W2997381631","https://openalex.org/W2998349234","https://openalex.org/W3011660275","https://openalex.org/W3013862831","https://openalex.org/W3026902794","https://openalex.org/W3028966590","https://openalex.org/W3031652885","https://openalex.org/W3041013016","https://openalex.org/W3081107406","https://openalex.org/W3081192737","https://openalex.org/W3084245782","https://openalex.org/W3102289249","https://openalex.org/W3117528601","https://openalex.org/W3127016026","https://openalex.org/W3139265688","https://openalex.org/W3155679140","https://openalex.org/W3156424891","https://openalex.org/W3168163637"],"related_works":["https://openalex.org/W2082178659","https://openalex.org/W2808200865","https://openalex.org/W2796035869","https://openalex.org/W2073839572","https://openalex.org/W2060050684","https://openalex.org/W2351145964","https://openalex.org/W3163969528","https://openalex.org/W995080324","https://openalex.org/W2730527826","https://openalex.org/W1970462820"],"abstract_inverted_index":{"We":[0],"computed":[1],"the":[2,7,12,24,29,34,38,42,50,53,59,62,71,75,82,89,94,111,119,126,128,143,146,155,171],"atomic":[3,25],"shift":[4,26,150],"sizes":[5,27,151],"of":[6,28,52,61,70,145,152,173],"closest":[8,30],"adjacent":[9,31],"atoms":[10,32,153],"adjoining":[11,33,154],"(001)":[13,63,76,99,102,112],"surface":[14,64,77,103,113,135,158],"F-center":[15,104,121,136],"at":[16],"ABO3":[17,39,174],"perovskites.":[18,175],"They":[19],"are":[20,166],"significantly":[21,46],"larger":[22],"than":[23,57,80],"bulk":[35,54,96,120,133,156],"F-center.":[36],"In":[37],"perovskite":[40,95],"matrixes,":[41],"electron":[43],"charge":[44,137],"is":[45,78,108,138],"stronger":[47],"confined":[48,141],"in":[49,58,81,160],"interior":[51,60,144],"oxygen":[55,65,72,90],"vacancy":[56,73,91],"vacancy.":[66,148],"The":[67,101,149],"formation":[68],"energy":[69,86],"on":[74],"smaller":[79],"bulk.":[83],"This":[84],"microscopic":[85,167],"distinction":[87],"stimulates":[88],"segregation":[92],"from":[93],"to":[97,110,142,170],"their":[98],"surfaces.":[100],"created":[105,122],"defect":[106,123],"level":[107],"nearer":[109],"conduction":[114],"band":[115],"(CB)":[116],"bottom":[117],"as":[118,168],"level.":[124],"On":[125],"contrary,":[127],"SrF2,":[129,161],"BaF2":[130,164],"and":[131,134,157,163],"CaF2":[132,162],"almost":[139],"perfectly":[140],"fluorine":[147],"F-centers":[159],"matrixes":[165],"compared":[169],"case":[172]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":10},{"year":2024,"cited_by_count":11},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":20},{"year":2021,"cited_by_count":1}],"updated_date":"2026-03-26T15:22:09.906841","created_date":"2021-10-25T00:00:00"}