{"id":"https://openalex.org/W4282012575","doi":"https://doi.org/10.2478/awutp-2022-0003","title":"Structural, Electronic, Elastic, Mechanical, Optical and Thermoelectric Properties of the Chalcogenide Double Perovskites A 2 GaNbS 6 (A = Ca, Sr and Ba): Insights From Density Functional Theory Calculations","display_name":"Structural, Electronic, Elastic, Mechanical, Optical and Thermoelectric Properties of the Chalcogenide Double Perovskites A 2 GaNbS 6 (A = Ca, Sr and Ba): Insights From Density Functional Theory Calculations","publication_year":2022,"publication_date":"2022-05-28","ids":{"openalex":"https://openalex.org/W4282012575","doi":"https://doi.org/10.2478/awutp-2022-0003"},"language":"en","primary_location":{"id":"doi:10.2478/awutp-2022-0003","doi":"https://doi.org/10.2478/awutp-2022-0003","is_oa":true,"landing_page_url":"https://doi.org/10.2478/awutp-2022-0003","pdf_url":"https://sciendo.com/pdf/10.2478/awutp-2022-0003","source":{"id":"https://openalex.org/S4210184260","display_name":"Annals of West University of Timisoara - Physics","issn_l":"1224-9718","issn":["1224-9718","2784-1057"],"is_oa":true,"is_in_doaj":true,"is_core":false,"listed_in":["ddh","doaj"],"host_organization":"https://openalex.org/P4310320322","host_organization_name":"De Gruyter Open","host_organization_lineage":["https://openalex.org/P4310320322","https://openalex.org/P4310313990"],"host_organization_lineage_names":["De Gruyter Open","De Gruyter"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Annals of West University of Timisoara - Physics","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://sciendo.com/pdf/10.2478/awutp-2022-0003","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5082174212","display_name":"Hadjer Bendjilali","orcid":"https://orcid.org/0000-0001-9151-811X","observed_orcids":["https://orcid.org/0000-0001-9151-811X"]},"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"]}],"countries":["DZ"],"is_corresponding":true,"raw_author_name":"H. Bendjilali","raw_affiliation_strings":["Condensed Matter and Sustainable Development Laboratory (LMCDD) , University of Sidi Bel-Abbes , Sidi Bel-Abbes , Algeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Condensed Matter and Sustainable Development Laboratory (LMCDD) , University of Sidi Bel-Abbes , Sidi Bel-Abbes , Algeria","institution_ids":["https://openalex.org/I4210125514"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078100262","display_name":"A. Chahed","orcid":"https://orcid.org/0000-0002-9704-0054","observed_orcids":["https://orcid.org/0000-0002-9704-0054"]},"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"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"A. Chahed","raw_affiliation_strings":["Condensed Matter and Sustainable Development Laboratory (LMCDD) , University of Sidi Bel-Abbes , Sidi Bel-Abbes , Algeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Condensed Matter and Sustainable Development Laboratory (LMCDD) , University of Sidi Bel-Abbes , Sidi Bel-Abbes , Algeria","institution_ids":["https://openalex.org/I4210125514"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080854980","display_name":"H. Rozale","orcid":"https://orcid.org/0000-0003-0333-0147","observed_orcids":["https://orcid.org/0000-0003-0333-0147"]},"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"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"H. Rozale","raw_affiliation_strings":["Condensed Matter and Sustainable Development Laboratory (LMCDD) , University of Sidi Bel-Abbes , Sidi Bel-Abbes , Algeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Condensed Matter and Sustainable Development Laboratory (LMCDD) , University of Sidi Bel-Abbes , Sidi Bel-Abbes , Algeria","institution_ids":["https://openalex.org/I4210125514"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109268416","display_name":"Mohamed Bousahla","orcid":null,"observed_orcids":[]},"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"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"M.N. Bousahla","raw_affiliation_strings":["Condensed Matter and Sustainable Development Laboratory (LMCDD) , University of Sidi Bel-Abbes , Sidi Bel-Abbes , Algeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Condensed Matter and Sustainable Development Laboratory (LMCDD) , University of Sidi Bel-Abbes , Sidi Bel-Abbes , Algeria","institution_ids":["https://openalex.org/I4210125514"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5064127806","display_name":"Y.A. Khachai","orcid":null,"observed_orcids":[]},"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"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"Y.A. Khachai","raw_affiliation_strings":["Condensed Matter and Sustainable Development Laboratory (LMCDD) , University of Sidi Bel-Abbes , Sidi Bel-Abbes , Algeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Condensed Matter and Sustainable Development Laboratory (LMCDD) , University of Sidi Bel-Abbes , Sidi Bel-Abbes , Algeria","institution_ids":["https://openalex.org/I4210125514"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5082174212"],"corresponding_institution_ids":["https://openalex.org/I4210125514"],"apc_list":null,"apc_paid":null,"fwci":1.4065,"has_fulltext":true,"cited_by_count":25,"citation_normalized_percentile":{"value":0.79528474,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":99},"biblio":{"volume":"64","issue":"1","first_page":"37","last_page":"54"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10440","display_name":"Advanced Thermoelectric Materials and Devices","score":0.8353999853134155,"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/T10440","display_name":"Advanced Thermoelectric Materials and Devices","score":0.8353999853134155,"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/T10939","display_name":"Crystal Structures and Properties","score":0.04809999838471413,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.020999999716877937,"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/lead-free-double-perovskites","display_name":"lead-free double perovskites","score":0.8159999847412109},{"id":"https://openalex.org/keywords/thermoelectric-properties","display_name":"thermoelectric properties","score":0.8870000243186951},{"id":"https://openalex.org/keywords/band-structure","display_name":"electronic band structure","score":0.6830000281333923},{"id":"https://openalex.org/keywords/optical-properties","display_name":"optical properties","score":0.9359999895095825},{"id":"https://openalex.org/keywords/seebeck-coefficient","display_name":"Seebeck coefficient","score":0.8399999737739563},{"id":"https://openalex.org/keywords/figure-of-merit","display_name":"figure of merit","score":0.8769999742507935},{"id":"https://openalex.org/keywords/modified-becke-johnson-potential","display_name":"modified Becke-Johnson potential","score":0.8309999704360962}],"concepts":[{"id":"https://openalex.org/C63024428","wikidata":"https://www.wikidata.org/wiki/Q552456","display_name":"Thermoelectric effect","level":2,"score":0.7692634463310242},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.7515033483505249},{"id":"https://openalex.org/C2778177714","wikidata":"https://www.wikidata.org/wiki/Q898920","display_name":"Chalcogenide","level":2,"score":0.7444495558738708},{"id":"https://openalex.org/C65412894","wikidata":"https://www.wikidata.org/wiki/Q2749650","display_name":"WIEN2k","level":4,"score":0.673697292804718},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.6150320768356323},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.6011424660682678},{"id":"https://openalex.org/C112625512","wikidata":"https://www.wikidata.org/wiki/Q1091448","display_name":"Seebeck coefficient","level":3,"score":0.5693588852882385},{"id":"https://openalex.org/C9249130","wikidata":"https://www.wikidata.org/wiki/Q898241","display_name":"Local-density approximation","level":3,"score":0.5055744647979736},{"id":"https://openalex.org/C125469278","wikidata":"https://www.wikidata.org/wiki/Q806380","display_name":"Electronic band structure","level":2,"score":0.5048085451126099},{"id":"https://openalex.org/C2778187894","wikidata":"https://www.wikidata.org/wiki/Q7098840","display_name":"Optical conductivity","level":2,"score":0.46392473578453064},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.4587123990058899},{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.45525112748146057},{"id":"https://openalex.org/C130277099","wikidata":"https://www.wikidata.org/wiki/Q3676605","display_name":"Figure of merit","level":2,"score":0.428517609834671},{"id":"https://openalex.org/C193154288","wikidata":"https://www.wikidata.org/wiki/Q959336","display_name":"Direct and indirect band gaps","level":3,"score":0.4266932010650635},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.2693694829940796},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2618272006511688},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.21646669507026672},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.21356946229934692},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1387840211391449}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.2478/awutp-2022-0003","doi":"https://doi.org/10.2478/awutp-2022-0003","is_oa":true,"landing_page_url":"https://doi.org/10.2478/awutp-2022-0003","pdf_url":"https://sciendo.com/pdf/10.2478/awutp-2022-0003","source":{"id":"https://openalex.org/S4210184260","display_name":"Annals of West University of Timisoara - Physics","issn_l":"1224-9718","issn":["1224-9718","2784-1057"],"is_oa":true,"is_in_doaj":true,"is_core":false,"listed_in":["ddh","doaj"],"host_organization":"https://openalex.org/P4310320322","host_organization_name":"De Gruyter Open","host_organization_lineage":["https://openalex.org/P4310320322","https://openalex.org/P4310313990"],"host_organization_lineage_names":["De Gruyter Open","De Gruyter"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Annals of West University of Timisoara - Physics","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:fd798c62ff7a456684c59d2d3b794e5c","doi":null,"is_oa":true,"landing_page_url":"https://doaj.org/article/fd798c62ff7a456684c59d2d3b794e5c","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":"Annals of West University of Timisoara: Physics, Vol 64, Iss 1, Pp 37-54 (2022)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.2478/awutp-2022-0003","doi":"https://doi.org/10.2478/awutp-2022-0003","is_oa":true,"landing_page_url":"https://doi.org/10.2478/awutp-2022-0003","pdf_url":"https://sciendo.com/pdf/10.2478/awutp-2022-0003","source":{"id":"https://openalex.org/S4210184260","display_name":"Annals of West University of Timisoara - Physics","issn_l":"1224-9718","issn":["1224-9718","2784-1057"],"is_oa":true,"is_in_doaj":true,"is_core":false,"listed_in":["ddh","doaj"],"host_organization":"https://openalex.org/P4310320322","host_organization_name":"De Gruyter Open","host_organization_lineage":["https://openalex.org/P4310320322","https://openalex.org/P4310313990"],"host_organization_lineage_names":["De Gruyter Open","De Gruyter"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Annals of West University of Timisoara - Physics","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4282012575.pdf","grobid_xml":"https://content.openalex.org/works/W4282012575.grobid-xml"},"referenced_works_count":47,"referenced_works":["https://openalex.org/W1636708486","https://openalex.org/W1964155082","https://openalex.org/W1964543711","https://openalex.org/W1965904439","https://openalex.org/W1966976903","https://openalex.org/W1981534993","https://openalex.org/W1995673034","https://openalex.org/W2004671119","https://openalex.org/W2006418860","https://openalex.org/W2008000249","https://openalex.org/W2009867601","https://openalex.org/W2010667159","https://openalex.org/W2030509508","https://openalex.org/W2035573334","https://openalex.org/W2036113194","https://openalex.org/W2049666604","https://openalex.org/W2051728842","https://openalex.org/W2054704030","https://openalex.org/W2056614992","https://openalex.org/W2058883370","https://openalex.org/W2060783440","https://openalex.org/W2064943355","https://openalex.org/W2068796894","https://openalex.org/W2069351540","https://openalex.org/W2076972285","https://openalex.org/W2081870935","https://openalex.org/W2090961768","https://openalex.org/W2093007907","https://openalex.org/W2096015659","https://openalex.org/W2098432400","https://openalex.org/W2120923929","https://openalex.org/W2134917423","https://openalex.org/W2150939106","https://openalex.org/W2156328797","https://openalex.org/W2166145023","https://openalex.org/W2230728100","https://openalex.org/W2307803660","https://openalex.org/W2507127468","https://openalex.org/W2536693686","https://openalex.org/W2796590481","https://openalex.org/W2965245623","https://openalex.org/W2966527963","https://openalex.org/W2971997927","https://openalex.org/W2972065906","https://openalex.org/W3008735797","https://openalex.org/W4200010806","https://openalex.org/W4249953957"],"related_works":["https://openalex.org/W4377088165","https://openalex.org/W4416955476","https://openalex.org/W4400145271","https://openalex.org/W7127653531","https://openalex.org/W7161378634","https://openalex.org/W3205937993","https://openalex.org/W3124257822","https://openalex.org/W4399463884","https://openalex.org/W4402468973","https://openalex.org/W4281260514"],"abstract_inverted_index":{"Abstract":[0],"Recently,":[1],"the":[2,29,41,54,65,80,87,93,102,108,113,119,140,143,172,179,183,217,222],"lead-free":[3],"double":[4,43,167,224],"perovskite":[5],"compounds":[6,145,185],"have":[7,23,62,134,146,186],"been":[8,187],"evinced":[9],"to":[10,85,139],"be":[11,227],"promising":[12],"candidate":[13,230],"for":[14,231],"thermoelectric":[15,180,232],"and":[16,37,51,79,121,132,158,174,199,207],"optoelectronic":[17],"technologies.":[18],"In":[19],"this":[20],"paper;":[21],"we":[22],"probed":[24,188],"a":[25,135,147,228],"theoretical":[26],"works":[27],"on":[28],"different":[30],"physical":[31],"properties:":[32],"Structural,":[33],"electronic,":[34],"elastic,":[35],"optical":[36,162],"thermoelectrical":[38],"properties":[39,123],"of":[40,56,155,164,182,201],"chalcogenide":[42,166,223],"perovskites":[44,168,225],"A":[45,126],"2":[46,127],"GaNbS":[47,128],"6":[48,129],"(A=Ca,":[49,130],"Sr":[50,131],"Ba)":[52,133],"within":[53,74],"instructions":[55],"density":[57],"functional":[58],"theory.":[59],"The":[60,96],"calculations":[61],"incorporated":[63],"using":[64],"full":[66],"potential":[67,83,89],"linearized":[68],"augmented":[69],"plane":[70],"waves":[71],"(FP-LAPW)":[72],"method":[73],"gradient":[75],"generalized":[76],"approximation":[77,211],"(GGA)":[78],"modified":[81],"Becke-Johnson":[82],"(mBJ)":[84],"describe":[86],"exchange-correlation":[88],"as":[90,212],"embodied":[91],"in":[92,112,171,214],"WIEN2K":[94],"code.":[95],"computed":[97],"structural":[98],"results":[99,219],"show":[100,220],"that":[101,125,221],"non-magnetic":[103],"structure":[104,111],"state":[105],"is":[106],"energetically":[107],"most":[109],"stable":[110],"cubic":[114],"Fm3\u0304m":[115],"(225)":[116],"configuration,":[117],"also":[118],"elastic":[120],"mechanical":[122],"indicate":[124],"ductile":[136],"nature.":[137],"According":[138],"electronic":[141],"plots":[142],"three":[144,184],"semiconducting":[148],"behavior":[149],"with":[150,203],"indirect":[151],"(pseudo-direct)":[152],"band":[153],"gap":[154],"1.21,":[156],"1.28":[157],"1.32":[159],"eV.":[160],"Important":[161],"responses":[163],"studied":[165],"are":[169],"found":[170],"visible":[173],"ultraviolet":[175],"energy":[176],"ranges.":[177],"Finally,":[178],"effectiveness":[181],"by":[189],"computing":[190],"parameters":[191],"like":[192],"Seebeck":[193],"coefficient,":[194],"electrical":[195],"conductivity,":[196],"thermal":[197],"conductivity":[198],"figure":[200],"merit":[202],"semi-classical":[204],"Boltzmann":[205],"theory":[206],"constant":[208],"relaxation":[209],"time":[210],"implemented":[213],"BoltzTrap":[215],"code,":[216],"obtained":[218],"could":[226],"good":[229],"applications.":[233]},"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":10},{"year":2024,"cited_by_count":7},{"year":2023,"cited_by_count":3}],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2022-06-13T00:00:00"}