{"id":"https://openalex.org/W3000411047","doi":"https://doi.org/10.1103/physrevb.102.035131","title":"First-principles study of luminescence properties of the Eu-doped defect pyrochlore oxide KNbWO6\u00b7H2O:0.125Eu3+","display_name":"First-principles study of luminescence properties of the Eu-doped defect pyrochlore oxide KNbWO6\u00b7H2O:0.125Eu3+","publication_year":2020,"publication_date":"2020-07-20","ids":{"openalex":"https://openalex.org/W3000411047","doi":"https://doi.org/10.1103/physrevb.102.035131","mag":"3000411047"},"language":"en","primary_location":{"id":"doi:10.1103/physrevb.102.035131","doi":"https://doi.org/10.1103/physrevb.102.035131","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.102.035131","pdf_url":null,"source":{"id":"https://openalex.org/S4210237713","display_name":"Physical review. B./Physical review. B","issn_l":"2469-9950","issn":["2469-9950","2469-9969","2469-9977"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-2","norway-2","poland-140","russia-white-list-1","vabb-shw"],"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 B","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["arxiv","crossref","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2001.02059","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5012639233","display_name":"Song\u2010Hyok Choe","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I90438679","display_name":"Kim Il-sung University","ror":"https://ror.org/02k98xb21","country_code":"KP","type":"education","lineage":["https://openalex.org/I90438679"]}],"countries":["KP"],"is_corresponding":false,"raw_author_name":"Song-Hyok Choe","raw_affiliation_strings":["Chair of Computational Materials Design, Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chair of Computational Materials Design, Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea","institution_ids":["https://openalex.org/I90438679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078061033","display_name":"Chol\u2010Jun Yu","orcid":"https://orcid.org/0000-0001-9523-4325","observed_orcids":["https://orcid.org/0000-0001-9523-4325"]},"institutions":[{"id":"https://openalex.org/I90438679","display_name":"Kim Il-sung University","ror":"https://ror.org/02k98xb21","country_code":"KP","type":"education","lineage":["https://openalex.org/I90438679"]}],"countries":["KP"],"is_corresponding":false,"raw_author_name":"Chol-Jun Yu","raw_affiliation_strings":["Chair of Computational Materials Design, Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea"],"raw_orcid":"https://orcid.org/0000-0001-9523-4325","affiliations":[{"raw_affiliation_string":"Chair of Computational Materials Design, Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea","institution_ids":["https://openalex.org/I90438679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023311927","display_name":"Myong Choe","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I90438679","display_name":"Kim Il-sung University","ror":"https://ror.org/02k98xb21","country_code":"KP","type":"education","lineage":["https://openalex.org/I90438679"]}],"countries":["KP"],"is_corresponding":false,"raw_author_name":"Myong Choe","raw_affiliation_strings":["Chair of Computational Materials Design, Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chair of Computational Materials Design, Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea","institution_ids":["https://openalex.org/I90438679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040850137","display_name":"Yun-Hyok Kye","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I90438679","display_name":"Kim Il-sung University","ror":"https://ror.org/02k98xb21","country_code":"KP","type":"education","lineage":["https://openalex.org/I90438679"]}],"countries":["KP"],"is_corresponding":false,"raw_author_name":"Yun-Hyok Kye","raw_affiliation_strings":["Chair of Computational Materials Design, Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chair of Computational Materials Design, Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea","institution_ids":["https://openalex.org/I90438679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109265724","display_name":"Yong-Nam Han","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I90438679","display_name":"Kim Il-sung University","ror":"https://ror.org/02k98xb21","country_code":"KP","type":"education","lineage":["https://openalex.org/I90438679"]}],"countries":["KP"],"is_corresponding":false,"raw_author_name":"Yong-Nam Han","raw_affiliation_strings":["Faculty of Chemistry, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Chemistry, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People's Republic of Korea","institution_ids":["https://openalex.org/I90438679"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5109471169","display_name":"Guangsheng Pang","orcid":"https://orcid.org/0000-0002-7611-7956","observed_orcids":["https://orcid.org/0000-0002-7611-7956"]},"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/I4391768096","display_name":"State Key Laboratory of Inorganic Synthesis and Preparative Chemistry","ror":"https://ror.org/03ed91q10","country_code":"CN","type":"facility","lineage":["https://openalex.org/I194450716","https://openalex.org/I4391768096"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Guangsheng Pang","raw_affiliation_strings":["State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130012, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130012, People's Republic of China","institution_ids":["https://openalex.org/I194450716","https://openalex.org/I4391768096"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.2801,"has_fulltext":true,"cited_by_count":5,"citation_normalized_percentile":{"value":0.48111815,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":96},"biblio":{"volume":"102","issue":"3","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10097","display_name":"Luminescence Properties of Advanced Materials","score":0.9951000213623047,"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/T10097","display_name":"Luminescence Properties of Advanced Materials","score":0.9951000213623047,"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/T11279","display_name":"Lanthanide and Transition Metal Complexes","score":0.00139999995008111,"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/T11216","display_name":"Radiation Detection and Scintillator Technologies","score":0.0010999999940395355,"subfield":{"id":"https://openalex.org/subfields/3108","display_name":"Radiation"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/europium-doping","display_name":"europium doping","score":0.859000027179718},{"id":"https://openalex.org/keywords/luminescence","display_name":"luminescence","score":0.9210000038146973},{"id":"https://openalex.org/keywords/oxygen-vacancies","display_name":"oxygen vacancies","score":0.7929999828338623},{"id":"https://openalex.org/keywords/local-symmetry","display_name":"local symmetry","score":0.5519999861717224},{"id":"https://openalex.org/keywords/5d0-7f2-transition","display_name":"5D0-7F2 transition","score":0.8600000143051147},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"electronic structure","score":0.6470000147819519},{"id":"https://openalex.org/keywords/band-structure","display_name":"electronic band structure","score":0.6539999842643738}],"concepts":[{"id":"https://openalex.org/C2779303976","wikidata":"https://www.wikidata.org/wiki/Q417202","display_name":"Pyrochlore","level":3,"score":0.873232901096344},{"id":"https://openalex.org/C148869448","wikidata":"https://www.wikidata.org/wiki/Q184240","display_name":"Luminescence","level":2,"score":0.8283504247665405},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.6080198287963867},{"id":"https://openalex.org/C201770740","wikidata":"https://www.wikidata.org/wiki/Q19569","display_name":"Lanthanide","level":3,"score":0.5251964330673218},{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.5210180282592773},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.47284844517707825},{"id":"https://openalex.org/C57863236","wikidata":"https://www.wikidata.org/wiki/Q1130571","display_name":"Doping","level":2,"score":0.45383432507514954},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.32572120428085327},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.24761128425598145},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.18373331427574158},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.15691277384757996},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.1170281171798706},{"id":"https://openalex.org/C44280652","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Phase (matter)","level":2,"score":0.0912100076675415},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1103/physrevb.102.035131","doi":"https://doi.org/10.1103/physrevb.102.035131","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.102.035131","pdf_url":null,"source":{"id":"https://openalex.org/S4210237713","display_name":"Physical review. B./Physical review. B","issn_l":"2469-9950","issn":["2469-9950","2469-9969","2469-9977"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-2","norway-2","poland-140","russia-white-list-1","vabb-shw"],"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 B","raw_type":"journal-article"},{"id":"pmh:oai:arXiv.org:2001.02059","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/2001.02059","pdf_url":"https://arxiv.org/pdf/2001.02059","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":"doi:10.48550/arxiv.2001.02059","doi":"https://doi.org/10.48550/arxiv.2001.02059","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2001.02059","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":false,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2001.02059","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/2001.02059","pdf_url":"https://arxiv.org/pdf/2001.02059","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"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320324101","display_name":"State Committee of Science","ror":"https://ror.org/01ptpr676"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3000411047.pdf","grobid_xml":"https://content.openalex.org/works/W3000411047.grobid-xml"},"referenced_works_count":42,"referenced_works":["https://openalex.org/W1963934009","https://openalex.org/W1971593608","https://openalex.org/W1973129352","https://openalex.org/W1975988120","https://openalex.org/W1981368803","https://openalex.org/W1998525683","https://openalex.org/W2005464556","https://openalex.org/W2015773728","https://openalex.org/W2016168218","https://openalex.org/W2017239113","https://openalex.org/W2032349451","https://openalex.org/W2036113194","https://openalex.org/W2037849760","https://openalex.org/W2051427315","https://openalex.org/W2055738541","https://openalex.org/W2080599474","https://openalex.org/W2086310984","https://openalex.org/W2114658200","https://openalex.org/W2120145199","https://openalex.org/W2122385830","https://openalex.org/W2125198852","https://openalex.org/W2139034741","https://openalex.org/W2158108855","https://openalex.org/W2159795178","https://openalex.org/W2278097261","https://openalex.org/W2287572482","https://openalex.org/W2316325237","https://openalex.org/W2335587124","https://openalex.org/W2551591110","https://openalex.org/W2590988746","https://openalex.org/W2592689777","https://openalex.org/W2751295534","https://openalex.org/W2771363188","https://openalex.org/W2774451347","https://openalex.org/W2788429508","https://openalex.org/W2793324229","https://openalex.org/W2793795157","https://openalex.org/W2798162828","https://openalex.org/W2886841984","https://openalex.org/W2901085513","https://openalex.org/W2953311031","https://openalex.org/W2990632529"],"related_works":["https://openalex.org/W7117113239","https://openalex.org/W2037849760","https://openalex.org/W3143008978","https://openalex.org/W1968246321","https://openalex.org/W3039868405","https://openalex.org/W2963949206","https://openalex.org/W7222939480","https://openalex.org/W2040483316","https://openalex.org/W1967269228","https://openalex.org/W2042737838"],"abstract_inverted_index":{"Defect":[0],"pyrochlore":[1,35,49,172],"oxides":[2,36],"have":[3],"attracted":[4],"great":[5],"interest":[6],"as":[7,134,150,179],"a":[8,60,98,180,191],"promising":[9],"luminescent":[10,81,195],"material":[11],"due":[12],"to":[13,93,132,143],"their":[14,53,80],"flexible":[15],"composition":[16],"and":[17,28,51,72,102,120,147],"high":[18],"electron/hole":[19],"mobility.":[20],"In":[21,83],"this":[22],"paper,":[23],"we":[24],"investigate":[25],"the":[26,65,69,73,84,87,103,107,111,116,121,127,137,144,170,201],"structural":[27,44],"electronic":[29,54],"properties":[30,196],"of":[31,46,79,197],"lanthanide-doped":[32],"(Ln)":[33],"defect":[34,48,171],"${\\mathrm{KNbWO}}_{6}:0.125{\\mathrm{Ln}}^{3+}$":[37,162],"by":[38,97,156],"using":[39],"first-principles":[40],"calculations.":[41],"We":[42],"perform":[43],"optimizations":[45],"various":[47],"models":[50],"calculate":[52],"structures,":[55],"revealing":[56],"that":[57,126,169],"hydration":[58],"has":[59],"significant":[61],"influence":[62],"on":[63],"both":[64],"local":[66,100],"symmetry":[67],"around":[68],"${\\mathrm{Eu}}^{3+}$":[70,118,138],"ion":[71,139,146,185],"band":[74],"structure":[75],"with":[76],"an":[77],"alteration":[78],"behavior.":[82],"hydrated":[85],"compounds,":[86],"electric-dipole":[88],"$^{5}D_{0}\\text{\\ensuremath{-}}^{7}F_{2}$":[89],"transition":[90],"is":[91],"found":[92],"be":[94,177],"partially":[95],"suppressed":[96],"raised":[99],"symmetry,":[101],"water":[104],"molecules":[105],"in":[106,140,194],"compounds":[108],"can":[109,175],"mediate":[110],"nonradiative":[112],"energy":[113],"transfer":[114],"between":[115],"activator":[117],"ions":[119],"host.":[122],"It":[123],"turns":[124],"out":[125],"oxygen":[128],"vacancies":[129],"are":[130],"detrimental":[131],"luminescence":[133,181],"they":[135],"reduce":[136],"its":[141],"vicinity":[142],"${\\mathrm{Eu}}^{2+}$":[145],"also":[148,176],"serve":[149],"traps":[151],"for":[152,161,183],"conduction":[153],"electrons":[154],"excited":[155],"incident":[157],"light.":[158],"Our":[159],"calculations":[160],"(Ln=Ce,":[163],"Pr,":[164],"Nd,":[165],"Pm,":[166],"Sm)":[167],"support":[168],"oxide":[173],"${\\mathrm{KNbWO}}_{6}$":[174],"used":[178],"host":[182],"${\\mathrm{Ln}}^{3+}$":[184],"doping,":[186],"giving":[187],"valuable":[188],"insight":[189],"into":[190],"variation":[192],"trend":[193],"these":[198],"materials":[199],"at":[200],"atomic":[202],"level.":[203]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":2}],"updated_date":"2026-11-09T13:22:03.289127","created_date":"2020-01-23T00:00:00"}