{"id":"https://openalex.org/W4388775231","doi":"https://doi.org/10.3390/computation11110233","title":"Correlations of the Electronic, Elastic and Thermo-Electric Properties of Alpha Copper Sulphide and Selenide","display_name":"Correlations of the Electronic, Elastic and Thermo-Electric Properties of Alpha Copper Sulphide and Selenide","publication_year":2023,"publication_date":"2023-11-17","ids":{"openalex":"https://openalex.org/W4388775231","doi":"https://doi.org/10.3390/computation11110233"},"language":"en","primary_location":{"id":"doi:10.3390/computation11110233","doi":"https://doi.org/10.3390/computation11110233","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation11110233","pdf_url":"https://www.mdpi.com/2079-3197/11/11/233/pdf?version=1700208351","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","jufo-1","norway-1","poland-20","russia-white-list-2"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.mdpi.com/2079-3197/11/11/233/pdf?version=1700208351","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5092849644","display_name":"Moshibudi Ramoshaba","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I90546491","display_name":"University of Limpopo","ror":"https://ror.org/017p87168","country_code":"ZA","type":"education","lineage":["https://openalex.org/I90546491"]}],"countries":["ZA"],"is_corresponding":false,"raw_author_name":"Moshibudi Ramoshaba","raw_affiliation_strings":["Department of Physics , University of Limpopo , University Road , Mankweng , Polokwane , South Africa","Department of Physics, University of Limpopo, University Road, Mankweng, Polokwane 0727, South Africa"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics , University of Limpopo , University Road , Mankweng , Polokwane , South Africa","institution_ids":["https://openalex.org/I90546491"]},{"raw_affiliation_string":"Department of Physics, University of Limpopo, University Road, Mankweng, Polokwane 0727, South Africa","institution_ids":["https://openalex.org/I90546491"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5062333468","display_name":"Thuto E. Mosuang","orcid":"https://orcid.org/0000-0002-4681-9754","observed_orcids":["https://orcid.org/0000-0002-4681-9754"]},"institutions":[{"id":"https://openalex.org/I90546491","display_name":"University of Limpopo","ror":"https://ror.org/017p87168","country_code":"ZA","type":"education","lineage":["https://openalex.org/I90546491"]}],"countries":["ZA"],"is_corresponding":true,"raw_author_name":"Thuto Mosuang","raw_affiliation_strings":["Department of Physics , University of Limpopo , University Road , Mankweng , Polokwane , South Africa","Department of Physics, University of Limpopo, University Road, Mankweng, Polokwane 0727, South Africa"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics , University of Limpopo , University Road , Mankweng , Polokwane , South Africa","institution_ids":["https://openalex.org/I90546491"]},{"raw_affiliation_string":"Department of Physics, University of Limpopo, University Road, Mankweng, Polokwane 0727, South Africa","institution_ids":["https://openalex.org/I90546491"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5062333468"],"corresponding_institution_ids":["https://openalex.org/I90546491"],"apc_list":{"value":1600,"currency":"CHF","value_usd":1779},"apc_paid":{"value":1600,"currency":"CHF","value_usd":1779},"fwci":0.576,"has_fulltext":true,"cited_by_count":8,"citation_normalized_percentile":{"value":0.56074408,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"11","issue":"11","first_page":"233","last_page":"233"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10440","display_name":"Advanced Thermoelectric Materials and Devices","score":0.9897000193595886,"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":0.9897000193595886,"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/T11277","display_name":"Thermal properties of materials","score":0.0015999999595806003,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.0012000000569969416,"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/copper-sulfide","display_name":"copper sulfide","score":0.8880000114440918},{"id":"https://openalex.org/keywords/copper-selenide","display_name":"copper selenide","score":0.9990000128746033},{"id":"https://openalex.org/keywords/cu2s","display_name":"Cu2S","score":0.8610000014305115},{"id":"https://openalex.org/keywords/band-structure","display_name":"electronic band structure","score":0.8429999947547913},{"id":"https://openalex.org/keywords/density-of-states","display_name":"density of states","score":0.9580000042915344},{"id":"https://openalex.org/keywords/elastic-properties","display_name":"elastic properties","score":0.8379999995231628},{"id":"https://openalex.org/keywords/bulk-modulus","display_name":"bulk modulus","score":0.6959999799728394},{"id":"https://openalex.org/keywords/shear-modulus","display_name":"shear modulus","score":0.9940000176429749},{"id":"https://openalex.org/keywords/seebeck-coefficient","display_name":"Seebeck coefficient","score":0.9929999709129333},{"id":"https://openalex.org/keywords/electrical-conductivity","display_name":"electrical conductivity","score":0.7990000247955322},{"id":"https://openalex.org/keywords/thermal-conductivity","display_name":"thermal conductivity","score":1.0},{"id":"https://openalex.org/keywords/power-factor","display_name":"power factor","score":0.9950000047683716},{"id":"https://openalex.org/keywords/p-type-conductivity","display_name":"p-type conductivity","score":0.7020000219345093},{"id":"https://openalex.org/keywords/n-type-conductivity","display_name":"n-type conductivity","score":0.9380000233650208},{"id":"https://openalex.org/keywords/metallic-behavior","display_name":"metallic behavior","score":0.48899999260902405}],"concepts":[{"id":"https://openalex.org/C112625512","wikidata":"https://www.wikidata.org/wiki/Q1091448","display_name":"Seebeck coefficient","level":3,"score":0.8325008153915405},{"id":"https://openalex.org/C544778455","wikidata":"https://www.wikidata.org/wiki/Q753","display_name":"Copper","level":2,"score":0.7153552770614624},{"id":"https://openalex.org/C69990965","wikidata":"https://www.wikidata.org/wiki/Q65402698","display_name":"Electrical resistivity and conductivity","level":2,"score":0.6579890251159668},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.6300976276397705},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.59148108959198},{"id":"https://openalex.org/C97346530","wikidata":"https://www.wikidata.org/wiki/Q487005","display_name":"Thermal conductivity","level":2,"score":0.533600389957428},{"id":"https://openalex.org/C53964469","wikidata":"https://www.wikidata.org/wiki/Q230895","display_name":"Density of states","level":2,"score":0.4690827429294586},{"id":"https://openalex.org/C131540310","wikidata":"https://www.wikidata.org/wiki/Q907564","display_name":"Conductivity","level":2,"score":0.4611847996711731},{"id":"https://openalex.org/C207365445","wikidata":"https://www.wikidata.org/wiki/Q15020929","display_name":"Thermoelectric materials","level":3,"score":0.4597914218902588},{"id":"https://openalex.org/C2777016790","wikidata":"https://www.wikidata.org/wiki/Q425269","display_name":"Selenide","level":3,"score":0.44925153255462646},{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.4283779561519623},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.32064616680145264},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2864348888397217},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.2751030921936035},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.15039607882499695},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1408666968345642},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.0757807195186615},{"id":"https://openalex.org/C553756173","wikidata":"https://www.wikidata.org/wiki/Q876","display_name":"Selenium","level":2,"score":0.061445266008377075},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.3390/computation11110233","doi":"https://doi.org/10.3390/computation11110233","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation11110233","pdf_url":"https://www.mdpi.com/2079-3197/11/11/233/pdf?version=1700208351","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","jufo-1","norway-1","poland-20","russia-white-list-2"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},{"id":"doi:10.20944/preprints202309.0625.v1","doi":"https://doi.org/10.20944/preprints202309.0625.v1","is_oa":true,"landing_page_url":"https://doi.org/10.20944/preprints202309.0625.v1","pdf_url":"https://www.preprints.org/manuscript/202309.0625/v1/download","source":{"id":"https://openalex.org/S6309402219","display_name":"Preprints.org","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},{"id":"pmh:oai:doaj.org/article:6beb5979174541dfaed25d0e20fc392a","doi":null,"is_oa":true,"landing_page_url":"https://doaj.org/article/6beb5979174541dfaed25d0e20fc392a","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":"Computation, Vol 11, Iss 11, p 233 (2023)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.3390/computation11110233","doi":"https://doi.org/10.3390/computation11110233","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation11110233","pdf_url":"https://www.mdpi.com/2079-3197/11/11/233/pdf?version=1700208351","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","jufo-1","norway-1","poland-20","russia-white-list-2"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320334105","display_name":"Center for High Performance Computing","ror":"https://ror.org/021f4v087"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4388775231.pdf","grobid_xml":"https://content.openalex.org/works/W4388775231.grobid-xml"},"referenced_works_count":35,"referenced_works":["https://openalex.org/W1578898875","https://openalex.org/W1969530877","https://openalex.org/W1969980284","https://openalex.org/W1971018876","https://openalex.org/W1990141359","https://openalex.org/W2016168218","https://openalex.org/W2034665511","https://openalex.org/W2042662483","https://openalex.org/W2052910633","https://openalex.org/W2058691993","https://openalex.org/W2067269972","https://openalex.org/W2068749234","https://openalex.org/W2071317896","https://openalex.org/W2071447483","https://openalex.org/W2081473022","https://openalex.org/W2091240401","https://openalex.org/W2135466573","https://openalex.org/W2135580312","https://openalex.org/W2183063074","https://openalex.org/W2276230842","https://openalex.org/W2519957101","https://openalex.org/W2558146955","https://openalex.org/W2615773708","https://openalex.org/W2724734743","https://openalex.org/W2896327686","https://openalex.org/W2899298599","https://openalex.org/W2908484010","https://openalex.org/W2909627514","https://openalex.org/W2951472173","https://openalex.org/W3199151240","https://openalex.org/W3206606417","https://openalex.org/W4223631940","https://openalex.org/W4223995213","https://openalex.org/W4237043710","https://openalex.org/W4321373025"],"related_works":["https://openalex.org/W7008306727","https://openalex.org/W2091240401","https://openalex.org/W1985626880","https://openalex.org/W2010778882","https://openalex.org/W4414570138","https://openalex.org/W1972703070","https://openalex.org/W2244317176","https://openalex.org/W2067512311","https://openalex.org/W1981156505","https://openalex.org/W4361800967"],"abstract_inverted_index":{"A":[0],"full":[1],"potential":[2,88],"all-electron":[3],"density":[4],"functional":[5],"method":[6],"within":[7],"generalized":[8],"gradient":[9],"approximation":[10],"is":[11],"used":[12],"to":[13,53],"investigate":[14],"the":[15,51,72],"electronic,":[16],"elastic":[17],"and":[18,25,59,63,82,93],"transport":[19,67,74],"properties":[20,68],"of":[21,57],"cubic":[22],"copper":[23,26],"sulphide":[24],"selenide.":[27],"The":[28,66],"electronic":[29],"structure":[30],"suggests":[31],"metallic":[32],"behavior":[33],"with":[34,50],"a":[35,47,87],"zero":[36],"energy":[37],"band":[38],"gap":[39],"for":[40,61,91,96],"both":[41],"materials.":[42],"Elastic":[43],"property":[44],"calculations":[45],"suggest":[46,86],"stiff":[48],"material":[49],"bulk":[52],"shear":[54],"modulus":[55],"ratio":[56],"0.35":[58],"0.44":[60],"Cu2S":[62,92],"Cu2Se":[64],"respectively.":[65],"were":[69],"estimated":[70],"using":[71],"Boltzmann":[73],"approach.":[75],"Seebeck":[76],"coefficient,":[77],"electrical":[78],"conductivity,":[79,81],"thermal":[80],"power":[83],"factor":[84],"all":[85],"p-type":[89],"conductivity":[90,95],"n-type":[94],"Cu2Se.":[97]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":1}],"updated_date":"2026-11-03T10:50:19.383937","created_date":"2023-11-18T00:00:00"}