{"id":"https://openalex.org/W4366819826","doi":"https://doi.org/10.1002/jcc.27119","title":"A theoretical investigation of the lead\u2010free double perovskites halides <scp>Rb<sub>2</sub>XCl<sub>6</sub></scp> (X\u2009=\u2009Se, Ti) for optoelectronic and thermoelectric applications","display_name":"A theoretical investigation of the lead\u2010free double perovskites halides <scp>Rb<sub>2</sub>XCl<sub>6</sub></scp> (X\u2009=\u2009Se, Ti) for optoelectronic and thermoelectric applications","publication_year":2023,"publication_date":"2023-04-24","ids":{"openalex":"https://openalex.org/W4366819826","doi":"https://doi.org/10.1002/jcc.27119","pmid":"https://pubmed.ncbi.nlm.nih.gov/37093704"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.27119","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.27119","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5028149330","display_name":"Samah Al\u2010Qaisi","orcid":"https://orcid.org/0000-0002-9964-1144"},"institutions":[{"id":"https://openalex.org/I1308321612","display_name":"Ministry of Higher Education","ror":"https://ror.org/05mcs2t73","country_code":"MY","type":"government","lineage":["https://openalex.org/I1308321612"]}],"countries":["MY"],"is_corresponding":true,"raw_author_name":"Samah Al\u2010Qaisi","raw_affiliation_strings":["Palestinian Ministry of Education and Higher Education  Nablus Palestine","Palestinian Ministry of Education and Higher Education, Nablus, Palestine"],"raw_orcid":"https://orcid.org/0000-0002-9964-1144","affiliations":[{"raw_affiliation_string":"Palestinian Ministry of Education and Higher Education  Nablus Palestine","institution_ids":["https://openalex.org/I1308321612"]},{"raw_affiliation_string":"Palestinian Ministry of Education and Higher Education, Nablus, Palestine","institution_ids":["https://openalex.org/I1308321612"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080403258","display_name":"Abdelazim M. Mebed","orcid":"https://orcid.org/0000-0001-8175-2359"},"institutions":[{"id":"https://openalex.org/I199702508","display_name":"Jouf University","ror":"https://ror.org/02zsyt821","country_code":"SA","type":"education","lineage":["https://openalex.org/I199702508"]},{"id":"https://openalex.org/I91041137","display_name":"Assiut University","ror":"https://ror.org/01jaj8n65","country_code":"EG","type":"education","lineage":["https://openalex.org/I91041137"]}],"countries":["EG","SA"],"is_corresponding":false,"raw_author_name":"Abdelazim M. Mebed","raw_affiliation_strings":["Department of Physics, College of Science Jouf University  Sakaka Al\u2010Jouf Saudi Arabia","Physics Department, Faculty of Science Assuit University  Assuit Egypt","Department of Physics, College of Science, Jouf University, Sakaka, Al-Jouf, Saudi Arabia","Physics Department, Faculty of Science, Assuit University, Assuit, Egypt"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, College of Science Jouf University  Sakaka Al\u2010Jouf Saudi Arabia","institution_ids":["https://openalex.org/I199702508"]},{"raw_affiliation_string":"Physics Department, Faculty of Science Assuit University  Assuit Egypt","institution_ids":["https://openalex.org/I91041137"]},{"raw_affiliation_string":"Department of Physics, College of Science, Jouf University, Sakaka, Al-Jouf, Saudi Arabia","institution_ids":["https://openalex.org/I199702508"]},{"raw_affiliation_string":"Physics Department, Faculty of Science, Assuit University, Assuit, Egypt","institution_ids":["https://openalex.org/I91041137"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022389091","display_name":"Muhammad Mushtaq","orcid":"https://orcid.org/0000-0001-5496-2836"},"institutions":[{"id":"https://openalex.org/I4210089805","display_name":"University of Management and Technology","ror":null,"country_code":"PK","type":null,"lineage":["https://openalex.org/I4210089805"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Muhammad Mushtaq","raw_affiliation_strings":["Department of Physics University of the Poonch  Rawalakot Pakistan","Department of Physics, University of the Poonch, Rawalakot, Pakistan"],"raw_orcid":"https://orcid.org/0000-0001-5496-2836","affiliations":[{"raw_affiliation_string":"Department of Physics University of the Poonch  Rawalakot Pakistan","institution_ids":["https://openalex.org/I4210089805"]},{"raw_affiliation_string":"Department of Physics, University of the Poonch, Rawalakot, Pakistan","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009036005","display_name":"D. P.","orcid":null},"institutions":[{"id":"https://openalex.org/I195459967","display_name":"Mizoram University","ror":"https://ror.org/04b1m3e94","country_code":"IN","type":"education","lineage":["https://openalex.org/I195459967"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"D. P. Rai","raw_affiliation_strings":["Physical Sciences Research Center (PSRC), Department of Physics Pachhunga University College, Mizoram University  Aizawl India","Physical Sciences Research Center (PSRC), Department of Physics, Pachhunga University College, Mizoram University, Aizawl, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Physical Sciences Research Center (PSRC), Department of Physics Pachhunga University College, Mizoram University  Aizawl India","institution_ids":["https://openalex.org/I195459967"]},{"raw_affiliation_string":"Physical Sciences Research Center (PSRC), Department of Physics, Pachhunga University College, Mizoram University, Aizawl, India","institution_ids":["https://openalex.org/I195459967"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034235522","display_name":"Tahani A. Alrebdi","orcid":"https://orcid.org/0000-0001-5182-8172"},"institutions":[{"id":"https://openalex.org/I106778892","display_name":"Princess Nourah bint Abdulrahman University","ror":"https://ror.org/05b0cyh02","country_code":"SA","type":"education","lineage":["https://openalex.org/I106778892"]}],"countries":["SA"],"is_corresponding":true,"raw_author_name":"Tahani A. Alrebdi","raw_affiliation_strings":["Department of Physics, College of Science Princess Nourah Bint Abdulrahman University  Riyadh Saudi Arabia","Department of Physics, College of Science, Princess Nourah Bint Abdulrahman University, Riyadh, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, College of Science Princess Nourah Bint Abdulrahman University  Riyadh Saudi Arabia","institution_ids":["https://openalex.org/I106778892"]},{"raw_affiliation_string":"Department of Physics, College of Science, Princess Nourah Bint Abdulrahman University, Riyadh, Saudi Arabia","institution_ids":["https://openalex.org/I106778892"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040366199","display_name":"Rais Ahmad Sheikh","orcid":"https://orcid.org/0000-0003-4844-8245"},"institutions":[{"id":"https://openalex.org/I91450128","display_name":"Jazan University","ror":"https://ror.org/02bjnq803","country_code":"SA","type":"education","lineage":["https://openalex.org/I91450128"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Rais Ahmad Sheikh","raw_affiliation_strings":["Department of Electrical Engineering, College of Engineering Jazan University  Jazan Saudi Arabia","Department of Electrical Engineering, College of Engineering, Jazan University, Jazan, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Electrical Engineering, College of Engineering Jazan University  Jazan Saudi Arabia","institution_ids":["https://openalex.org/I91450128"]},{"raw_affiliation_string":"Department of Electrical Engineering, College of Engineering, Jazan University, Jazan, Saudi Arabia","institution_ids":["https://openalex.org/I91450128"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069520444","display_name":"H. Rached","orcid":"https://orcid.org/0000-0003-3867-576X"},"institutions":[{"id":"https://openalex.org/I4210125514","display_name":"Universit\u00e9 Djilali de Sidi Bel Abb\u00e8s","ror":"https://ror.org/0378szg41","country_code":"DZ","type":"education","lineage":["https://openalex.org/I4210125514"]},{"id":"https://openalex.org/I4210164694","display_name":"Hassiba Benbouali University of Chlef","ror":"https://ror.org/04yymzm67","country_code":"DZ","type":"education","lineage":["https://openalex.org/I4210164694"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"Habib Rached","raw_affiliation_strings":["Faculty of Exact Sciences and Informatics, Department of Physics Hassiba Benbouali University of Chlef  Chlef Algeria","Magnetic Materials Laboratory, Department of Materials and Sustainable Development, Faculty of Exact Sciences DjillaliLiabes University of SidiBel\u2010Abbes  SidiBel\u2010Abbes Algeria","Magnetic Materials Laboratory, Department of Materials and Sustainable Development, Faculty of Exact Sciences, DjillaliLiabes University of SidiBel-Abbes, SidiBel-Abbes, Algeria","Faculty of Exact Sciences and Informatics, Department of Physics, Hassiba Benbouali University of Chlef, Chlef, Algeria"],"raw_orcid":"https://orcid.org/0000-0003-3867-576X","affiliations":[{"raw_affiliation_string":"Faculty of Exact Sciences and Informatics, Department of Physics Hassiba Benbouali University of Chlef  Chlef Algeria","institution_ids":["https://openalex.org/I4210164694"]},{"raw_affiliation_string":"Magnetic Materials Laboratory, Department of Materials and Sustainable Development, Faculty of Exact Sciences DjillaliLiabes University of SidiBel\u2010Abbes  SidiBel\u2010Abbes Algeria","institution_ids":["https://openalex.org/I4210125514"]},{"raw_affiliation_string":"Magnetic Materials Laboratory, Department of Materials and Sustainable Development, Faculty of Exact Sciences, DjillaliLiabes University of SidiBel-Abbes, SidiBel-Abbes, Algeria","institution_ids":["https://openalex.org/I4210125514"]},{"raw_affiliation_string":"Faculty of Exact Sciences and Informatics, Department of Physics, Hassiba Benbouali University of Chlef, Chlef, Algeria","institution_ids":["https://openalex.org/I4210164694"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111770517","display_name":"R. Ahmed","orcid":null},"institutions":[{"id":"https://openalex.org/I172780181","display_name":"University of the Punjab","ror":"https://ror.org/011maz450","country_code":"PK","type":"education","lineage":["https://openalex.org/I172780181"]},{"id":"https://openalex.org/I4576418","display_name":"University of Technology Malaysia","ror":"https://ror.org/026w31v75","country_code":"MY","type":"education","lineage":["https://openalex.org/I4576418"]}],"countries":["MY","PK"],"is_corresponding":false,"raw_author_name":"R. Ahmed","raw_affiliation_strings":["Centre for High Energy Physics University of the Punjab, Quaid\u2010e\u2010Azam Campus  Lahore Pakistan","Department of Physics, Faculty of Science UniversitiTeknologi Malaysia, UTM  Skudai Johor Malaysia","Centre for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, Lahore, Pakistan","Department of Physics, Faculty of Science, UniversitiTeknologi Malaysia, UTM, Skudai, Johor, Malaysia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for High Energy Physics University of the Punjab, Quaid\u2010e\u2010Azam Campus  Lahore Pakistan","institution_ids":["https://openalex.org/I172780181"]},{"raw_affiliation_string":"Department of Physics, Faculty of Science UniversitiTeknologi Malaysia, UTM  Skudai Johor Malaysia","institution_ids":["https://openalex.org/I4576418"]},{"raw_affiliation_string":"Centre for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, Lahore, Pakistan","institution_ids":["https://openalex.org/I172780181"]},{"raw_affiliation_string":"Department of Physics, Faculty of Science, UniversitiTeknologi Malaysia, UTM, Skudai, Johor, Malaysia","institution_ids":["https://openalex.org/I4576418"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039849372","display_name":"Muhammad Faizan","orcid":"https://orcid.org/0000-0003-1600-5095"},"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/I36001604","display_name":"University of Peshawar","ror":"https://ror.org/02t2qwf81","country_code":"PK","type":"education","lineage":["https://openalex.org/I36001604"]}],"countries":["CN","PK"],"is_corresponding":false,"raw_author_name":"Muhammad Faizan","raw_affiliation_strings":["Department of Physics University of Peshawar  Peshawar Pakistan","State Key Laboratory of Superhard Materials and School of Materials Science and Engineering Jilin University  Changchun China","Department of Physics, University of Peshawar, Peshawar, Pakistan","State Key Laboratory of Superhard Materials and School of Materials Science and Engineering, Jilin University, Changchun, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics University of Peshawar  Peshawar Pakistan","institution_ids":["https://openalex.org/I36001604"]},{"raw_affiliation_string":"State Key Laboratory of Superhard Materials and School of Materials Science and Engineering Jilin University  Changchun China","institution_ids":["https://openalex.org/I194450716"]},{"raw_affiliation_string":"Department of Physics, University of Peshawar, Peshawar, Pakistan","institution_ids":["https://openalex.org/I36001604"]},{"raw_affiliation_string":"State Key Laboratory of Superhard Materials and School of Materials Science and Engineering, Jilin University, Changchun, China","institution_ids":["https://openalex.org/I194450716"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101968991","display_name":"S. Bouzgarrou","orcid":null},"institutions":[{"id":"https://openalex.org/I156216236","display_name":"Qassim University","ror":"https://ror.org/01wsfe280","country_code":"SA","type":"education","lineage":["https://openalex.org/I156216236"]},{"id":"https://openalex.org/I166928557","display_name":"University of Monastir","ror":"https://ror.org/00nhtcg76","country_code":"TN","type":"education","lineage":["https://openalex.org/I166928557"]}],"countries":["SA","TN"],"is_corresponding":false,"raw_author_name":"S. Bouzgarrou","raw_affiliation_strings":["Department of Physics, College of Science Qassim University  Buraidah Saudi Arabia","Laboratoire de Micro\u00e9lectronique et Instrumentation (UR 03/13\u201004), Facult\u00e9 des Sciences de Monastir  Monastir Tunisia","Department of Physics, College of Science, Qassim University, Buraidah, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, College of Science Qassim University  Buraidah Saudi Arabia","institution_ids":["https://openalex.org/I156216236"]},{"raw_affiliation_string":"Laboratoire de Micro\u00e9lectronique et Instrumentation (UR 03/13\u201004), Facult\u00e9 des Sciences de Monastir  Monastir Tunisia","institution_ids":["https://openalex.org/I166928557"]},{"raw_affiliation_string":"Department of Physics, College of Science, Qassim University, Buraidah, Saudi Arabia","institution_ids":["https://openalex.org/I156216236"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5078259918","display_name":"Muhammad Anjum Javed","orcid":null},"institutions":[{"id":"https://openalex.org/I172780181","display_name":"University of the Punjab","ror":"https://ror.org/011maz450","country_code":"PK","type":"education","lineage":["https://openalex.org/I172780181"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Muhammad Anjum Javed","raw_affiliation_strings":["Centre for High Energy Physics University of the Punjab, Quaid\u2010e\u2010Azam Campus  Lahore Pakistan","Centre for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, Lahore, Pakistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for High Energy Physics University of the Punjab, Quaid\u2010e\u2010Azam Campus  Lahore Pakistan","institution_ids":["https://openalex.org/I172780181"]},{"raw_affiliation_string":"Centre for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, Lahore, Pakistan","institution_ids":["https://openalex.org/I172780181"]}]}],"institutions":[],"countries_distinct_count":8,"institutions_distinct_count":11,"corresponding_author_ids":["https://openalex.org/A5028149330","https://openalex.org/A5034235522"],"corresponding_institution_ids":["https://openalex.org/I106778892","https://openalex.org/I1308321612"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":13.5459,"has_fulltext":false,"cited_by_count":109,"citation_normalized_percentile":{"value":0.99344803,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"44","issue":"19","first_page":"1690","last_page":"1703"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10247","display_name":"Perovskite Materials and Applications","score":1.0,"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":1.0,"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/T11878","display_name":"Solid-state spectroscopy and crystallography","score":0.9990000128746033,"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/T12200","display_name":"Heusler alloys: electronic and magnetic properties","score":0.9973000288009644,"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/thermoelectric-effect","display_name":"Thermoelectric effect","score":0.7803456783294678},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.6773896217346191},{"id":"https://openalex.org/keywords/band-gap","display_name":"Band gap","score":0.674902081489563},{"id":"https://openalex.org/keywords/figure-of-merit","display_name":"Figure of merit","score":0.6439610123634338},{"id":"https://openalex.org/keywords/phonon","display_name":"Phonon","score":0.5329378843307495},{"id":"https://openalex.org/keywords/semiconductor","display_name":"Semiconductor","score":0.5082644820213318},{"id":"https://openalex.org/keywords/direct-and-indirect-band-gaps","display_name":"Direct and indirect band gaps","score":0.4908929467201233},{"id":"https://openalex.org/keywords/thermoelectric-materials","display_name":"Thermoelectric materials","score":0.48132359981536865},{"id":"https://openalex.org/keywords/vacancy-defect","display_name":"Vacancy defect","score":0.4753960072994232},{"id":"https://openalex.org/keywords/halide","display_name":"Halide","score":0.47470584511756897},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"Electronic structure","score":0.4523131251335144},{"id":"https://openalex.org/keywords/refractive-index","display_name":"Refractive index","score":0.42188069224357605},{"id":"https://openalex.org/keywords/electronic-band-structure","display_name":"Electronic band structure","score":0.4175625443458557},{"id":"https://openalex.org/keywords/optoelectronics","display_name":"Optoelectronics","score":0.36517608165740967},{"id":"https://openalex.org/keywords/condensed-matter-physics","display_name":"Condensed matter physics","score":0.35935625433921814},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2222750186920166},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.21879664063453674},{"id":"https://openalex.org/keywords/inorganic-chemistry","display_name":"Inorganic chemistry","score":0.13155004382133484},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.10129883885383606}],"concepts":[{"id":"https://openalex.org/C63024428","wikidata":"https://www.wikidata.org/wiki/Q552456","display_name":"Thermoelectric effect","level":2,"score":0.7803456783294678},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.6773896217346191},{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.674902081489563},{"id":"https://openalex.org/C130277099","wikidata":"https://www.wikidata.org/wiki/Q3676605","display_name":"Figure of merit","level":2,"score":0.6439610123634338},{"id":"https://openalex.org/C24169881","wikidata":"https://www.wikidata.org/wiki/Q186608","display_name":"Phonon","level":2,"score":0.5329378843307495},{"id":"https://openalex.org/C108225325","wikidata":"https://www.wikidata.org/wiki/Q11456","display_name":"Semiconductor","level":2,"score":0.5082644820213318},{"id":"https://openalex.org/C193154288","wikidata":"https://www.wikidata.org/wiki/Q959336","display_name":"Direct and indirect band gaps","level":3,"score":0.4908929467201233},{"id":"https://openalex.org/C207365445","wikidata":"https://www.wikidata.org/wiki/Q15020929","display_name":"Thermoelectric materials","level":3,"score":0.48132359981536865},{"id":"https://openalex.org/C114221277","wikidata":"https://www.wikidata.org/wiki/Q899743","display_name":"Vacancy defect","level":2,"score":0.4753960072994232},{"id":"https://openalex.org/C171560689","wikidata":"https://www.wikidata.org/wiki/Q193086","display_name":"Halide","level":2,"score":0.47470584511756897},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.4523131251335144},{"id":"https://openalex.org/C42067758","wikidata":"https://www.wikidata.org/wiki/Q174102","display_name":"Refractive index","level":2,"score":0.42188069224357605},{"id":"https://openalex.org/C125469278","wikidata":"https://www.wikidata.org/wiki/Q806380","display_name":"Electronic band structure","level":2,"score":0.4175625443458557},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.36517608165740967},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.35935625433921814},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2222750186920166},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.21879664063453674},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.13155004382133484},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.10129883885383606}],"mesh":[{"descriptor_ui":"D007287","descriptor_name":"Inorganic Chemicals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D007287","descriptor_name":"Inorganic Chemicals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D007287","descriptor_name":"Inorganic Chemicals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010087","descriptor_name":"Oxides","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010087","descriptor_name":"Oxides","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010087","descriptor_name":"Oxides","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014025","descriptor_name":"Titanium","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014025","descriptor_name":"Titanium","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014025","descriptor_name":"Titanium","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017610","descriptor_name":"Calcium Compounds","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017610","descriptor_name":"Calcium Compounds","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017610","descriptor_name":"Calcium Compounds","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1002/jcc.27119","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.27119","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},{"id":"pmid:37093704","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37093704","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of computational chemistry","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.8700000047683716,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[{"id":"https://openalex.org/G2028714225","display_name":null,"funder_award_id":"PNURSP2023R71","funder_id":"https://openalex.org/F4320322484","funder_display_name":"Princess Nourah Bint Abdulrahman University"}],"funders":[{"id":"https://openalex.org/F4320322484","display_name":"Princess Nourah Bint Abdulrahman University","ror":"https://ror.org/05b0cyh02"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":81,"referenced_works":["https://openalex.org/W1550186202","https://openalex.org/W1966060881","https://openalex.org/W1978284003","https://openalex.org/W1981368803","https://openalex.org/W1984003326","https://openalex.org/W1984359813","https://openalex.org/W1991907097","https://openalex.org/W2013141392","https://openalex.org/W2017805851","https://openalex.org/W2032955196","https://openalex.org/W2043284050","https://openalex.org/W2061469359","https://openalex.org/W2071858459","https://openalex.org/W2081870935","https://openalex.org/W2085093563","https://openalex.org/W2089683283","https://openalex.org/W2093307998","https://openalex.org/W2113054154","https://openalex.org/W2127767604","https://openalex.org/W2129970907","https://openalex.org/W2147804142","https://openalex.org/W2147878073","https://openalex.org/W2166244948","https://openalex.org/W2295658443","https://openalex.org/W2321973456","https://openalex.org/W2334540159","https://openalex.org/W2335264540","https://openalex.org/W2409037280","https://openalex.org/W2473511816","https://openalex.org/W2524572870","https://openalex.org/W2594665498","https://openalex.org/W2602216108","https://openalex.org/W2606544528","https://openalex.org/W2620926366","https://openalex.org/W2774272306","https://openalex.org/W2786672090","https://openalex.org/W2805341314","https://openalex.org/W2896381697","https://openalex.org/W2903249278","https://openalex.org/W2914653215","https://openalex.org/W2998512084","https://openalex.org/W3023333656","https://openalex.org/W3035561222","https://openalex.org/W3093922560","https://openalex.org/W3105320336","https://openalex.org/W3109508955","https://openalex.org/W3112439024","https://openalex.org/W3129354322","https://openalex.org/W3137184445","https://openalex.org/W3162647823","https://openalex.org/W3171994039","https://openalex.org/W3173393566","https://openalex.org/W3181564451","https://openalex.org/W3188116547","https://openalex.org/W3199501457","https://openalex.org/W3200418411","https://openalex.org/W3200484575","https://openalex.org/W3207787683","https://openalex.org/W4200148336","https://openalex.org/W4210740978","https://openalex.org/W4212880811","https://openalex.org/W4220872444","https://openalex.org/W4225310519","https://openalex.org/W4285040357","https://openalex.org/W4285084658","https://openalex.org/W4286491104","https://openalex.org/W4287307076","https://openalex.org/W4287881162","https://openalex.org/W4293150195","https://openalex.org/W4293764990","https://openalex.org/W4295941577","https://openalex.org/W4298108857","https://openalex.org/W4311460158","https://openalex.org/W4311756737","https://openalex.org/W4312083449","https://openalex.org/W4323276331","https://openalex.org/W6600266142","https://openalex.org/W6810254151","https://openalex.org/W6817326776","https://openalex.org/W6818541779","https://openalex.org/W6819368417"],"related_works":["https://openalex.org/W2061789636","https://openalex.org/W2091369729","https://openalex.org/W2083818562","https://openalex.org/W1963638793","https://openalex.org/W2549123273","https://openalex.org/W2033773230","https://openalex.org/W114274888","https://openalex.org/W2592955456","https://openalex.org/W2030133087","https://openalex.org/W2558655641"],"abstract_inverted_index":{"Abstract":[0],"In":[1],"this":[2],"study,":[3],"structural,":[4],"electronic,":[5],"optical,":[6],"thermoelectric,":[7],"and":[8,31,52,64,73,76,85,150,157,185],"thermodynamics":[9],"properties":[10,58,128],"of":[11,49,96,106,112,142,168,190],"vacancy\u2010ordered":[12],"double":[13],"perovskites":[14],"Rb":[15,32,153,158],"2":[16,33,81,88,154,159],"XCl":[17],"6":[18,35,83,90,156,161],"(X":[19],"=":[20],"Se,":[21],"Ti)":[22],"were":[23],"explored":[24],"theoretically.":[25],"The":[26,56,126],"results":[27],"revealed":[28,67],"that":[29,68,102,136],"Rb2SeCl6":[30],"TiCl":[34,89,160],"are":[36,71],"indirect":[37],"band":[38,183],"gap":[39,184],"(":[40],"E":[41,46],"g":[42,47],")":[43,84,91],"semiconductors":[44],"with":[45],"values":[48],"2.95":[50],"eV,":[51],"2.84":[53],"eV":[54],"respectively.":[55,163],"calculated":[57],"(phonons,":[59],"elastic":[60],"constant,":[61],"Poisson's":[62],"ratio,":[63],"Pugh's":[65],"ratio)":[66],"both":[69],"materials":[70,108],"dynamically":[72],"chemically":[74],"stable":[75],"can":[77],"exhibit":[78],"brittle":[79],"(Rb":[80,87],"SeCl":[82,155],"ductile":[86],"nature.":[92],"From":[93],"the":[94,103,107,120,123,132,140,181,187,191],"analysis":[95],"optical":[97],"parameters,":[98],"it":[99],"was":[100,117,145],"noticed":[101],"refractive":[104],"index":[105],"has":[109],"a":[110,165],"value":[111,167],"1.5\u20132.0":[113],"where":[114],"light":[115],"absorption":[116],"found":[118,146],"from":[119],"visible":[121],"to":[122,147],"ultraviolet":[124],"region.":[125],"thermoelectric":[127,188],"determined":[129],"by":[130],"using":[131],"BoltzTrap":[133],"code":[134],"demonstrated":[135],"at":[137],"room":[138],"temperature,":[139],"Figure":[141],"merit":[143],"(ZT)":[144],"be":[148],"0.74":[149],"0.76":[151],"for":[152,179,193],",":[162],"Despite":[164],"moderate":[166],"ZT":[169],"in":[170],"such":[171],"materials,":[172],"further":[173],"studies":[174],"might":[175],"explore":[176],"effective":[177],"methods":[178],"tuning":[180],"electronic":[182],"improving":[186],"response":[189],"material":[192],"practical":[194],"energy":[195],"production":[196],"applications.":[197]},"counts_by_year":[{"year":2026,"cited_by_count":8},{"year":2025,"cited_by_count":19},{"year":2024,"cited_by_count":64},{"year":2023,"cited_by_count":17}],"updated_date":"2026-05-16T08:24:45.110214","created_date":"2023-04-25T00:00:00"}
