{"id":"https://openalex.org/W4409429439","doi":"https://doi.org/10.1063/5.0258963","title":"CASTEP investigation of FeS and FeSe: Structural, electronic, optical, and mechanical properties using the HSE03 hybrid","display_name":"CASTEP investigation of FeS and FeSe: Structural, electronic, optical, and mechanical properties using the HSE03 hybrid","publication_year":2025,"publication_date":"2025-04-01","ids":{"openalex":"https://openalex.org/W4409429439","doi":"https://doi.org/10.1063/5.0258963"},"language":"en","primary_location":{"id":"doi:10.1063/5.0258963","doi":"https://doi.org/10.1063/5.0258963","is_oa":true,"landing_page_url":"https://doi.org/10.1063/5.0258963","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-nc","license_id":"https://openalex.org/licenses/cc-by-nc","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","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1063/5.0258963","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5001014916","display_name":"Geoffrey Tse","orcid":"https://orcid.org/0000-0002-3272-5175","observed_orcids":["https://orcid.org/0000-0002-3272-5175","https://orcid.org/0000-0002-6734-5148"]},"institutions":[{"id":"https://openalex.org/I3045169105","display_name":"Southern University of Science and Technology","ror":"https://ror.org/049tv2d57","country_code":"CN","type":"education","lineage":["https://openalex.org/I3045169105"]},{"id":"https://openalex.org/I4405275017","display_name":"Shenzhen International Quantum Academy","ror":"https://ror.org/02spjd661","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4405275017"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Geoffrey Tse","raw_affiliation_strings":["International Quantum Academy , Shenzhen 518055, and , Shenzhen 518048,","Shenzhen Institute for Quantum Science and Engineering, Southern University of Science and Technology , Shenzhen 518055, and , Shenzhen 518048,"],"raw_orcid":"https://orcid.org/0000-0002-3272-5175","affiliations":[{"raw_affiliation_string":"International Quantum Academy , Shenzhen 518055, and , Shenzhen 518048,","institution_ids":["https://openalex.org/I4405275017"]},{"raw_affiliation_string":"Shenzhen Institute for Quantum Science and Engineering, Southern University of Science and Technology , Shenzhen 518055, and , Shenzhen 518048,","institution_ids":["https://openalex.org/I3045169105"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5001014916"],"corresponding_institution_ids":["https://openalex.org/I3045169105","https://openalex.org/I4405275017"],"apc_list":{"value":1350,"currency":"USD","value_usd":1350},"apc_paid":{"value":1350,"currency":"USD","value_usd":1350},"fwci":0.8877,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.6507714,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":97,"max":98},"biblio":{"volume":"15","issue":"4","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10275","display_name":"2D Materials and Applications","score":0.4235999882221222,"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/T10275","display_name":"2D Materials and Applications","score":0.4235999882221222,"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":0.1737000048160553,"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":0.16200000047683716,"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/iron-sulfide","display_name":"iron sulfide","score":0.8539999723434448},{"id":"https://openalex.org/keywords/fese","display_name":"FeSe","score":0.9940000176429749},{"id":"https://openalex.org/keywords/iron-chalcogenides","display_name":"iron chalcogenides","score":0.9399999976158142},{"id":"https://openalex.org/keywords/band-gap","display_name":"band gap","score":0.7559999823570251},{"id":"https://openalex.org/keywords/narrow-gap-semiconductors","display_name":"narrow-gap semiconductors","score":0.8500000238418579},{"id":"https://openalex.org/keywords/dielectric-function","display_name":"dielectric function","score":0.8569999933242798},{"id":"https://openalex.org/keywords/optical-properties","display_name":"optical properties","score":0.8709999918937683},{"id":"https://openalex.org/keywords/mechanical-properties","display_name":"mechanical properties","score":0.859000027179718},{"id":"https://openalex.org/keywords/elastic-constants","display_name":"elastic constants","score":0.9409999847412109},{"id":"https://openalex.org/keywords/brittleness","display_name":"brittleness","score":0.8849999904632568},{"id":"https://openalex.org/keywords/ionic-covalent-bonding","display_name":"ionic-covalent bonding","score":0.8259999752044678},{"id":"https://openalex.org/keywords/uv-absorbers","display_name":"UV absorbers","score":0.8450000286102295},{"id":"https://openalex.org/keywords/optoelectronic-devices","display_name":"optoelectronic devices","score":0.9539999961853027}],"concepts":[{"id":"https://openalex.org/C145788326","wikidata":"https://www.wikidata.org/wiki/Q5008880","display_name":"CASTEP","level":3,"score":0.9842127561569214},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4877929985523224},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.41439494490623474},{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.352752685546875},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3278374671936035},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2341029942035675},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.22750705480575562}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1063/5.0258963","doi":"https://doi.org/10.1063/5.0258963","is_oa":true,"landing_page_url":"https://doi.org/10.1063/5.0258963","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-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"AIP Advances","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:85e46d73baee4e4cb82f332ba8128aed","doi":null,"is_oa":true,"landing_page_url":"https://doaj.org/article/85e46d73baee4e4cb82f332ba8128aed","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 15, Iss 4, Pp 045318-045318-8 (2025)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1063/5.0258963","doi":"https://doi.org/10.1063/5.0258963","is_oa":true,"landing_page_url":"https://doi.org/10.1063/5.0258963","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-nc","license_id":"https://openalex.org/licenses/cc-by-nc","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":24,"referenced_works":["https://openalex.org/W285749399","https://openalex.org/W1969187264","https://openalex.org/W1972512290","https://openalex.org/W1990223825","https://openalex.org/W1992985800","https://openalex.org/W1994880295","https://openalex.org/W2032268113","https://openalex.org/W2036113194","https://openalex.org/W2048897004","https://openalex.org/W2061469359","https://openalex.org/W2069351540","https://openalex.org/W2073531811","https://openalex.org/W2076858582","https://openalex.org/W2085093563","https://openalex.org/W2147699377","https://openalex.org/W2159752439","https://openalex.org/W2164805481","https://openalex.org/W2166244948","https://openalex.org/W2230728100","https://openalex.org/W2294277821","https://openalex.org/W2750648119","https://openalex.org/W2939578045","https://openalex.org/W3206606417","https://openalex.org/W4400888997"],"related_works":["https://openalex.org/W2626211765","https://openalex.org/W4250778300","https://openalex.org/W2801467586","https://openalex.org/W4226325743","https://openalex.org/W4361291647","https://openalex.org/W7160706541","https://openalex.org/W4400859229","https://openalex.org/W3134699867","https://openalex.org/W7164589622","https://openalex.org/W2006088502"],"abstract_inverted_index":{"This":[0],"study":[1],"analyzed":[2],"the":[3,33,70,79,92,106,114,119],"structural,":[4],"electrical,":[5],"optical,":[6],"and":[7,14,45,57,72,96,100,136],"mechanical":[8,80],"characteristics":[9],"of":[10,43],"iron":[11],"chalcogenides":[12],"(FeS":[13],"FeSe).":[15],"Theoretical":[16],"investigations":[17],"were":[18,35,82,94,103],"conducted":[19],"using":[20,23,69],"first-principles":[21],"calculations":[22],"density":[24],"functional":[25],"theory.":[26],"According":[27],"to":[28],"our":[29],"band":[30],"structure":[31],"plot,":[32],"compounds":[34,93,132],"identified":[36],"as":[37],"narrow-bandgap":[38],"semiconductors.":[39],"The":[40,64],"respective":[41],"bandgaps":[42],"FeS":[44],"FeSe":[46],"are":[47],"0.497":[48],"eV":[49,51,59,61],"[0.545":[50],"for":[52,62,75,130],"generalized":[53],"gradient":[54],"approximation":[55],"(GGA)]":[56],"0.425":[58],"(0.465":[60],"GGA).":[63],"dielectric":[65],"function":[66],"was":[67,109],"calculated":[68],"Ambroxol\u2013Sofos":[71],"Kramers\u2013Kronig":[73],"theory":[74],"optical":[76],"properties.":[77],"Meanwhile,":[78],"properties":[81],"evaluated":[83],"with":[84,111],"a":[85],"second-order":[86],"stress\u2013strain":[87],"relationship.":[88],"In":[89,117],"this":[90],"study,":[91],"brittle":[95],"ionic\u2013covalent.":[97],"Young\u2019s,":[98],"shear,":[99],"bulk":[101],"moduli":[102],"impacted":[104],"when":[105],"S":[107],"atom":[108],"replaced":[110],"Se":[112],"in":[113,133],"iron-based":[115,131],"compounds.":[116],"addition,":[118],"elastic":[120],"constants":[121],"Cij":[122],"decreased.":[123],"These":[124],"numerical":[125],"findings":[126],"suggest":[127],"potential":[128],"applications":[129],"UV":[134],"absorbers":[135],"optoelectronic":[137],"devices.":[138]},"counts_by_year":[{"year":2026,"cited_by_count":5}],"updated_date":"2026-10-16T09:59:22.235173","created_date":"2025-04-15T00:00:00"}