{"id":"https://openalex.org/W4293567166","doi":"https://doi.org/10.1063/5.0104191","title":"First-principles insights into the electronic, optical, mechanical, and thermodynamic properties of lead-free cubic ABO3 [A = Ba, Ca, Sr; B = Ce, Ti, Zr] perovskites","display_name":"First-principles insights into the electronic, optical, mechanical, and thermodynamic properties of lead-free cubic ABO3 [A = Ba, Ca, Sr; B = Ce, Ti, Zr] perovskites","publication_year":2022,"publication_date":"2022-08-01","ids":{"openalex":"https://openalex.org/W4293567166","doi":"https://doi.org/10.1063/5.0104191"},"language":"en","primary_location":{"id":"doi:10.1063/5.0104191","doi":"https://doi.org/10.1063/5.0104191","is_oa":true,"landing_page_url":"https://doi.org/10.1063/5.0104191","pdf_url":null,"source":{"id":"https://openalex.org/S189917590","display_name":"AIP Advances","issn_l":"2158-3226","issn":["2158-3226"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-d","jufo-1","ki-jl-1","norway-1","oarl","poland-70","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"AIP Advances","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","datacite","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1063/5.0104191","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100754615","display_name":"Mehedi Hasan","orcid":"https://orcid.org/0000-0002-5246-2448","observed_orcids":["https://orcid.org/0000-0002-5246-2448"]},"institutions":[{"id":"https://openalex.org/I183697816","display_name":"Bangladesh University of Engineering and Technology","ror":"https://ror.org/05a1qpv97","country_code":"BD","type":"education","lineage":["https://openalex.org/I183697816"]},{"id":"https://openalex.org/I4210096345","display_name":"City University","ror":"https://ror.org/00r1j9q42","country_code":"BD","type":"education","lineage":["https://openalex.org/I4210096345"]}],"countries":["BD"],"is_corresponding":true,"raw_author_name":"Mehedi Hasan","raw_affiliation_strings":["Department of Physics, Bangladesh University of Engineering and Technology 2 , Dhaka, Bangladesh","General Education Department, City University 1 , Dhaka, Bangladesh"],"raw_orcid":"https://orcid.org/0000-0002-5246-2448","affiliations":[{"raw_affiliation_string":"Department of Physics, Bangladesh University of Engineering and Technology 2 , Dhaka, Bangladesh","institution_ids":["https://openalex.org/I183697816"]},{"raw_affiliation_string":"General Education Department, City University 1 , Dhaka, Bangladesh","institution_ids":["https://openalex.org/I4210096345"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057871677","display_name":"Sharifa Nasrin","orcid":"https://orcid.org/0000-0002-6130-3123","observed_orcids":["https://orcid.org/0000-0002-6130-3123"]},"institutions":[{"id":"https://openalex.org/I205746353","display_name":"University of Dhaka","ror":"https://ror.org/05wv2vq37","country_code":"BD","type":"education","lineage":["https://openalex.org/I205746353"]},{"id":"https://openalex.org/I4405266309","display_name":"Directorate of Secondary and Higher Education, Ministry of Education","ror":"https://ror.org/022xcc775","country_code":"BD","type":"government","lineage":["https://openalex.org/I4405266309"]}],"countries":["BD"],"is_corresponding":false,"raw_author_name":"Sharifa Nasrin","raw_affiliation_strings":["Department of Physics, University of Dhaka 4 , Dhaka, Bangladesh","Directorate of Secondary and Higher Education, Ministry of Education, Government of the People\u2019s Republic of Bangladesh 3 , Dhaka, Bangladesh"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, University of Dhaka 4 , Dhaka, Bangladesh","institution_ids":["https://openalex.org/I205746353"]},{"raw_affiliation_string":"Directorate of Secondary and Higher Education, Ministry of Education, Government of the People\u2019s Republic of Bangladesh 3 , Dhaka, Bangladesh","institution_ids":["https://openalex.org/I4405266309"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002374806","display_name":"M. Nazrul Islam","orcid":"https://orcid.org/0000-0003-4395-5782","observed_orcids":["https://orcid.org/0000-0003-4395-5782","https://orcid.org/0000-0002-6113-5879"]},"institutions":[{"id":"https://openalex.org/I183697816","display_name":"Bangladesh University of Engineering and Technology","ror":"https://ror.org/05a1qpv97","country_code":"BD","type":"education","lineage":["https://openalex.org/I183697816"]},{"id":"https://openalex.org/I4403386777","display_name":"Bangladesh Army International University of Science and Technology","ror":"https://ror.org/03zzmvm93","country_code":"BD","type":"education","lineage":["https://openalex.org/I4403386777"]}],"countries":["BD"],"is_corresponding":false,"raw_author_name":"M. Nazrul Islam","raw_affiliation_strings":["Department of Physics, Bangladesh University of Engineering and Technology 2 , Dhaka, Bangladesh","Department of Science and Humanities, Bangladesh Army International University of Science and Technology (BAIUST) 5 , Cumilla, Bangladesh"],"raw_orcid":"https://orcid.org/0000-0003-4395-5782","affiliations":[{"raw_affiliation_string":"Department of Physics, Bangladesh University of Engineering and Technology 2 , Dhaka, Bangladesh","institution_ids":["https://openalex.org/I183697816"]},{"raw_affiliation_string":"Department of Science and Humanities, Bangladesh Army International University of Science and Technology (BAIUST) 5 , Cumilla, Bangladesh","institution_ids":["https://openalex.org/I4403386777"]}]},{"author_position":"last","author":{"id":null,"display_name":"A. K. M. Akther Hossain","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I183697816","display_name":"Bangladesh University of Engineering and Technology","ror":"https://ror.org/05a1qpv97","country_code":"BD","type":"education","lineage":["https://openalex.org/I183697816"]}],"countries":["BD"],"is_corresponding":false,"raw_author_name":"A. K. M. Akther Hossain","raw_affiliation_strings":["Department of Physics, Bangladesh University of Engineering and Technology 2 , Dhaka, Bangladesh"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Bangladesh University of Engineering and Technology 2 , Dhaka, Bangladesh","institution_ids":["https://openalex.org/I183697816"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5100754615"],"corresponding_institution_ids":["https://openalex.org/I183697816","https://openalex.org/I4210096345"],"apc_list":{"value":1350,"currency":"USD","value_usd":1350},"apc_paid":{"value":1350,"currency":"USD","value_usd":1350},"fwci":5.4628,"has_fulltext":false,"cited_by_count":109,"citation_normalized_percentile":{"value":0.97771062,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":100},"biblio":{"volume":"12","issue":"8","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10107","display_name":"Ferroelectric and Piezoelectric Materials","score":0.25459998846054077,"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/T10107","display_name":"Ferroelectric and Piezoelectric Materials","score":0.25459998846054077,"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":0.1436000019311905,"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/T10939","display_name":"Crystal Structures and Properties","score":0.09459999948740005,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/lead-free-perovskites","display_name":"lead-free perovskites","score":0.9480000138282776},{"id":"https://openalex.org/keywords/abo3-perovskites","display_name":"ABO3 perovskites","score":0.9399999976158142},{"id":"https://openalex.org/keywords/barium-titanate","display_name":"barium titanate","score":0.7680000066757202},{"id":"https://openalex.org/keywords/calcium-titanate","display_name":"calcium titanate","score":0.8970000147819519},{"id":"https://openalex.org/keywords/srtio3","display_name":"SrTiO3","score":0.9990000128746033},{"id":"https://openalex.org/keywords/barium-cerate","display_name":"barium cerate","score":0.765999972820282},{"id":"https://openalex.org/keywords/strontium-cerate","display_name":"SrCeO3","score":0.9990000128746033},{"id":"https://openalex.org/keywords/bazro3","display_name":"BaZrO3","score":0.9959999918937683},{"id":"https://openalex.org/keywords/cazro3","display_name":"CaZrO3","score":1.0},{"id":"https://openalex.org/keywords/srzro3","display_name":"SrZrO3","score":1.0},{"id":"https://openalex.org/keywords/elastic-properties","display_name":"elastic properties","score":0.6050000190734863},{"id":"https://openalex.org/keywords/mechanical-stability","display_name":"mechanical stability","score":0.75},{"id":"https://openalex.org/keywords/elastic-anisotropy","display_name":"elastic anisotropy","score":0.890999972820282},{"id":"https://openalex.org/keywords/thermodynamic-properties","display_name":"thermodynamic properties","score":0.656000018119812},{"id":"https://openalex.org/keywords/phonon-properties","display_name":"phonon properties","score":0.5120000243186951},{"id":"https://openalex.org/keywords/debye-temperature","display_name":"Debye temperature","score":0.781000018119812},{"id":"https://openalex.org/keywords/heat-capacity","display_name":"heat capacity","score":0.7829999923706055},{"id":"https://openalex.org/keywords/band-structure","display_name":"electronic band structure","score":0.9869999885559082},{"id":"https://openalex.org/keywords/optical-properties","display_name":"optical properties","score":0.8769999742507935},{"id":"https://openalex.org/keywords/optoelectronic-materials","display_name":"optoelectronic materials","score":0.6890000104904175}],"concepts":[{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.776442289352417},{"id":"https://openalex.org/C25376523","wikidata":"https://www.wikidata.org/wiki/Q1151031","display_name":"Debye model","level":2,"score":0.745201051235199},{"id":"https://openalex.org/C3288061","wikidata":"https://www.wikidata.org/wiki/Q161064","display_name":"Enthalpy","level":2,"score":0.5558628439903259},{"id":"https://openalex.org/C69523127","wikidata":"https://www.wikidata.org/wiki/Q4480008","display_name":"Ground state","level":2,"score":0.5415497422218323},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.501943826675415},{"id":"https://openalex.org/C155011858","wikidata":"https://www.wikidata.org/wiki/Q3036449","display_name":"Perovskite (structure)","level":2,"score":0.48732027411460876},{"id":"https://openalex.org/C2776512210","wikidata":"https://www.wikidata.org/wiki/Q5311608","display_name":"Ductility (Earth science)","level":3,"score":0.4838048815727234},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.47153741121292114},{"id":"https://openalex.org/C94406020","wikidata":"https://www.wikidata.org/wiki/Q900371","display_name":"Bulk modulus","level":2,"score":0.4373425841331482},{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.4308548867702484},{"id":"https://openalex.org/C63024428","wikidata":"https://www.wikidata.org/wiki/Q552456","display_name":"Thermoelectric effect","level":2,"score":0.42502087354660034},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.42367202043533325},{"id":"https://openalex.org/C43486711","wikidata":"https://www.wikidata.org/wiki/Q192005","display_name":"Elastic modulus","level":2,"score":0.4140293300151825},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.17087909579277039},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.16431733965873718},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.15199953317642212},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.11055690050125122},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.09756964445114136},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C149912024","wikidata":"https://www.wikidata.org/wiki/Q462188","display_name":"Creep","level":2,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1063/5.0104191","doi":"https://doi.org/10.1063/5.0104191","is_oa":true,"landing_page_url":"https://doi.org/10.1063/5.0104191","pdf_url":null,"source":{"id":"https://openalex.org/S189917590","display_name":"AIP Advances","issn_l":"2158-3226","issn":["2158-3226"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-d","jufo-1","ki-jl-1","norway-1","oarl","poland-70","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"AIP Advances","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:bf0abe8ed4c94f84baf5cd45697092fd","doi":null,"is_oa":true,"landing_page_url":"https://doaj.org/article/bf0abe8ed4c94f84baf5cd45697092fd","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"AIP Advances, Vol 12, Iss 8, Pp 085327-085327-16 (2022)","raw_type":"article"},{"id":"doi:10.60692/hgg2a-g4a64","doi":"https://doi.org/10.60692/hgg2a-g4a64","is_oa":true,"landing_page_url":"https://doi.org/10.60692/hgg2a-g4a64","pdf_url":null,"source":{"id":"https://openalex.org/S7407051682","display_name":"Greater South Information System","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"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"},{"id":"doi:10.60692/km57b-0v143","doi":"https://doi.org/10.60692/km57b-0v143","is_oa":true,"landing_page_url":"https://doi.org/10.60692/km57b-0v143","pdf_url":null,"source":{"id":"https://openalex.org/S7407051682","display_name":"Greater South Information System","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"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":"doi:10.1063/5.0104191","doi":"https://doi.org/10.1063/5.0104191","is_oa":true,"landing_page_url":"https://doi.org/10.1063/5.0104191","pdf_url":null,"source":{"id":"https://openalex.org/S189917590","display_name":"AIP Advances","issn_l":"2158-3226","issn":["2158-3226"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-d","jufo-1","ki-jl-1","norway-1","oarl","poland-70","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"AIP Advances","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":45,"referenced_works":["https://openalex.org/W1550186202","https://openalex.org/W1879763018","https://openalex.org/W1926588791","https://openalex.org/W1977785466","https://openalex.org/W1981368803","https://openalex.org/W1984359813","https://openalex.org/W1984389479","https://openalex.org/W1987766131","https://openalex.org/W1988139604","https://openalex.org/W1993952648","https://openalex.org/W1994776570","https://openalex.org/W2025391967","https://openalex.org/W2026605586","https://openalex.org/W2036113194","https://openalex.org/W2041726686","https://openalex.org/W2046959174","https://openalex.org/W2059423619","https://openalex.org/W2059885388","https://openalex.org/W2072471810","https://openalex.org/W2073320609","https://openalex.org/W2073531811","https://openalex.org/W2076498834","https://openalex.org/W2077263887","https://openalex.org/W2086582277","https://openalex.org/W2087519447","https://openalex.org/W2087585288","https://openalex.org/W2090952572","https://openalex.org/W2144804459","https://openalex.org/W2159752439","https://openalex.org/W2288102383","https://openalex.org/W2327468823","https://openalex.org/W2430335218","https://openalex.org/W2738881500","https://openalex.org/W2801443735","https://openalex.org/W2803850482","https://openalex.org/W2916765935","https://openalex.org/W3016892051","https://openalex.org/W3042569137","https://openalex.org/W3091225420","https://openalex.org/W3107272026","https://openalex.org/W3140386575","https://openalex.org/W3161983614","https://openalex.org/W3182851958","https://openalex.org/W4212889812","https://openalex.org/W4248457245"],"related_works":["https://openalex.org/W2943406102","https://openalex.org/W4411205533","https://openalex.org/W2742586301","https://openalex.org/W4401043961","https://openalex.org/W3213831172","https://openalex.org/W4312505133","https://openalex.org/W4313642011","https://openalex.org/W4386353381","https://openalex.org/W4392888179","https://openalex.org/W4220937558"],"abstract_inverted_index":{"A":[0,20],"comparative":[1],"study":[2],"on":[3,13],"mechanical,":[4],"thermodynamic,":[5],"electronic,":[6],"and":[7,25,74,85,102,145,147],"optical":[8],"properties":[9,38,94],"has":[10,133],"been":[11,40],"performed":[12],"various":[14],"compounds":[15],"having":[16],"an":[17],"ABO3,":[18],"where":[19],"=":[21,27],"Ba,":[22],"Ca,":[23],"Sr":[24],"B":[26],"Ce,":[28],"Ti,":[29],"Zr,":[30],"perovskite":[31,118,132],"structure":[32,110],"using":[33],"first-principles":[34],"calculations.":[35],"These":[36],"materials\u2019":[37],"have":[39],"thoroughly":[41],"investigated":[42],"for":[43,140],"their":[44],"ground":[45,58,122],"states":[46],"under":[47],"the":[48,57,92,96,121,130,136],"same":[49],"computational":[50],"parameters.":[51],"The":[52,98,107],"computed":[53],"lattice":[54],"parameters":[55],"in":[56,142],"state":[59],"agreed":[60],"with":[61],"other":[62],"theoretical":[63],"studies.":[64],"Elastic":[65],"moduli,":[66],"ductility":[67],"or":[68],"brittleness,":[69],"elastic":[70],"anisotropy,":[71],"mechanical":[72,146],"stability,":[73],"stiffness":[75],"of":[76,95,114,116],"solid":[77],"materials":[78],"are":[79,105],"studied.":[80,126],"Enthalpy":[81],"(H),":[82],"entropy":[83],"(S),":[84],"free":[86],"energy":[87],"(F)":[88],"were":[89],"reported":[90],"from":[91],"vibrational":[93],"materials.":[97],"temperature-dependent":[99],"heat":[100],"capacity":[101],"Debye":[103],"temperature":[104],"investigated.":[106],"electronic":[108],"band":[109],"as":[111,135],"a":[112],"function":[113],"energy,":[115],"different":[117],"structures":[119],"at":[120],"state,":[123],"is":[124],"also":[125],"From":[127],"this":[128],"study,":[129],"ABO3":[131],"emerged":[134],"most":[137],"promising":[138],"material":[139],"applications":[141],"optoelectronics,":[143],"photonics,":[144],"thermoelectric":[148],"devices.":[149]},"counts_by_year":[{"year":2026,"cited_by_count":26},{"year":2025,"cited_by_count":30},{"year":2024,"cited_by_count":27},{"year":2023,"cited_by_count":23},{"year":2022,"cited_by_count":3}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2022-08-30T00:00:00"}