{"id":"https://openalex.org/W1996674875","doi":"https://doi.org/10.1088/1674-1056/17/10/053","title":"First-principles calculations for electronic, optical and thermodynamic properties of ZnS","display_name":"First-principles calculations for electronic, optical and thermodynamic properties of ZnS","publication_year":2008,"publication_date":"2008-10-01","ids":{"openalex":"https://openalex.org/W1996674875","doi":"https://doi.org/10.1088/1674-1056/17/10/053","mag":"1996674875"},"language":"en","primary_location":{"id":"doi:10.1088/1674-1056/17/10/053","doi":"https://doi.org/10.1088/1674-1056/17/10/053","is_oa":true,"landing_page_url":"https://doi.org/10.1088/1674-1056/17/10/053","pdf_url":"https://iopscience.iop.org/article/10.1088/1674-1056/17/10/053/pdf","source":{"id":"https://openalex.org/S33442941","display_name":"Chinese Physics B","issn_l":"1674-1056","issn":["1674-1056","2058-3834"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","ki-jl-1","norway-1","poland-40","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chinese Physics B","raw_type":"journal-article"},"parent_works":[],"lineage":["https://openalex.org/W1996674875"],"child_works_count":0,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://iopscience.iop.org/article/10.1088/1674-1056/17/10/053/pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5051242757","display_name":"Hu Cui-E","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I24185976","display_name":"Sichuan University","ror":"https://ror.org/011ashp19","country_code":"CN","type":"education","lineage":["https://openalex.org/I24185976"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hu Cui-E","raw_affiliation_strings":["School of Physical Science and Technology, Sichuan University, Chengdu 610064, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Physical Science and Technology, Sichuan University, Chengdu 610064, China","institution_ids":["https://openalex.org/I24185976"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102816695","display_name":"Zhao-Yi Zeng","orcid":"https://orcid.org/0000-0002-8418-4171","observed_orcids":["https://orcid.org/0000-0002-8418-4171"]},"institutions":[{"id":"https://openalex.org/I24185976","display_name":"Sichuan University","ror":"https://ror.org/011ashp19","country_code":"CN","type":"education","lineage":["https://openalex.org/I24185976"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zeng Zhao-Yi","raw_affiliation_strings":["School of Physical Science and Technology, Sichuan University, Chengdu 610064, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Physical Science and Technology, Sichuan University, Chengdu 610064, China","institution_ids":["https://openalex.org/I24185976"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100378083","display_name":"Cheng Yan","orcid":"https://orcid.org/0000-0002-4909-439X","observed_orcids":["https://orcid.org/0000-0002-4909-439X","https://orcid.org/0009-0002-9064-2842"]},"institutions":[{"id":"https://openalex.org/I24185976","display_name":"Sichuan University","ror":"https://ror.org/011ashp19","country_code":"CN","type":"education","lineage":["https://openalex.org/I24185976"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Cheng Yan","raw_affiliation_strings":["School of Physical Science and Technology, Sichuan University, Chengdu 610064, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Physical Science and Technology, Sichuan University, Chengdu 610064, China","institution_ids":["https://openalex.org/I24185976"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074843339","display_name":"Xiang-Rong Chen","orcid":"https://orcid.org/0000-0003-4528-2198","observed_orcids":["https://orcid.org/0000-0003-4528-2198"]},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I24185976","display_name":"Sichuan University","ror":"https://ror.org/011ashp19","country_code":"CN","type":"education","lineage":["https://openalex.org/I24185976"]},{"id":"https://openalex.org/I4210135534","display_name":"International Centre for Materials Physics","ror":"https://ror.org/04gpjfg13","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210135534"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Chen Xiang-Rong","raw_affiliation_strings":["International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China","School of Physical Science and Technology, Sichuan University, Chengdu 610064, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210135534"]},{"raw_affiliation_string":"School of Physical Science and Technology, Sichuan University, Chengdu 610064, China","institution_ids":["https://openalex.org/I24185976"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5057313300","display_name":"Ling\u2010Cang Cai","orcid":"https://orcid.org/0000-0003-4026-1312","observed_orcids":["https://orcid.org/0000-0003-4026-1312"]},"institutions":[{"id":"https://openalex.org/I2801345734","display_name":"China Academy of Engineering Physics","ror":"https://ror.org/039vqpp67","country_code":"CN","type":"facility","lineage":["https://openalex.org/I2801345734"]},{"id":"https://openalex.org/I4387152340","display_name":"Institute of Fluid Physics","ror":"https://ror.org/05rgwws51","country_code":"CN","type":"facility","lineage":["https://openalex.org/I2801345734","https://openalex.org/I4387152340"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Cai Ling-Cang","raw_affiliation_strings":["Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China","institution_ids":["https://openalex.org/I2801345734","https://openalex.org/I4387152340"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5074843339"],"corresponding_institution_ids":["https://openalex.org/I19820366","https://openalex.org/I24185976","https://openalex.org/I4210135534"],"apc_list":{"value":2500,"currency":"USD","value_usd":2500},"apc_paid":null,"fwci":1.9018,"has_fulltext":true,"cited_by_count":49,"citation_normalized_percentile":{"value":0.82583472,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"17","issue":"10","first_page":"3867","last_page":"3874"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10413","display_name":"High-pressure geophysics and materials","score":0.9496999979019165,"subfield":{"id":"https://openalex.org/subfields/1908","display_name":"Geophysics"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10413","display_name":"High-pressure geophysics and materials","score":0.9496999979019165,"subfield":{"id":"https://openalex.org/subfields/1908","display_name":"Geophysics"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.01640000008046627,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11853","display_name":"Semiconductor materials and interfaces","score":0.005900000222027302,"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/zinc-sulfide","display_name":"zinc sulfide","score":0.8820000290870667},{"id":"https://openalex.org/keywords/zns","display_name":"ZnS","score":0.8579999804496765},{"id":"https://openalex.org/keywords/zinc-blende-structure","display_name":"zinc-blende structure","score":0.9929999709129333},{"id":"https://openalex.org/keywords/wurtzite-structure","display_name":"wurtzite structure","score":1.0},{"id":"https://openalex.org/keywords/band-structure","display_name":"electronic band structure","score":0.7170000076293945},{"id":"https://openalex.org/keywords/optical-properties","display_name":"optical properties","score":0.8769999742507935},{"id":"https://openalex.org/keywords/dielectric-function","display_name":"dielectric function","score":0.8100000023841858},{"id":"https://openalex.org/keywords/indirect-band-gap","display_name":"indirect band gap","score":0.7250000238418579},{"id":"https://openalex.org/keywords/high-pressure","display_name":"high pressure","score":0.7039999961853027},{"id":"https://openalex.org/keywords/structural-phase-transition","display_name":"structural phase transition","score":0.7260000109672546},{"id":"https://openalex.org/keywords/heat-capacity","display_name":"heat capacity","score":0.8370000123977661},{"id":"https://openalex.org/keywords/debye-temperature","display_name":"Debye temperature","score":0.9779999852180481},{"id":"https://openalex.org/keywords/thermodynamic-properties","display_name":"thermodynamic properties","score":0.9399999976158142}],"concepts":[{"id":"https://openalex.org/C3045981","wikidata":"https://www.wikidata.org/wiki/Q8039317","display_name":"Wurtzite crystal structure","level":3,"score":0.9078832864761353},{"id":"https://openalex.org/C132378524","wikidata":"https://www.wikidata.org/wiki/Q769463","display_name":"Pseudopotential","level":2,"score":0.8915634155273438},{"id":"https://openalex.org/C2988029435","wikidata":"https://www.wikidata.org/wiki/Q211569","display_name":"Dielectric function","level":3,"score":0.7346824407577515},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.7136477828025818},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5954562425613403},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.5724541544914246},{"id":"https://openalex.org/C108225325","wikidata":"https://www.wikidata.org/wiki/Q11456","display_name":"Semiconductor","level":2,"score":0.5615928769111633},{"id":"https://openalex.org/C40308292","wikidata":"https://www.wikidata.org/wiki/Q122518","display_name":"Plane wave","level":2,"score":0.5477607846260071},{"id":"https://openalex.org/C133386390","wikidata":"https://www.wikidata.org/wiki/Q184996","display_name":"Dielectric","level":2,"score":0.5232868790626526},{"id":"https://openalex.org/C60205243","wikidata":"https://www.wikidata.org/wiki/Q179388","display_name":"Heat capacity","level":2,"score":0.5198855400085449},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.4395751357078552},{"id":"https://openalex.org/C25376523","wikidata":"https://www.wikidata.org/wiki/Q1151031","display_name":"Debye model","level":2,"score":0.4332282245159149},{"id":"https://openalex.org/C40899509","wikidata":"https://www.wikidata.org/wiki/Q40603","display_name":"Debye","level":2,"score":0.42675572633743286},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.4245128631591797},{"id":"https://openalex.org/C2986087423","wikidata":"https://www.wikidata.org/wiki/Q487756","display_name":"Specific heat","level":2,"score":0.4204464554786682},{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.4200563430786133},{"id":"https://openalex.org/C535196362","wikidata":"https://www.wikidata.org/wiki/Q758","display_name":"Zinc","level":2,"score":0.34816688299179077},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.19609016180038452},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.1512230634689331},{"id":"https://openalex.org/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.14750275015830994},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.12903550267219543},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.12100103497505188},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1088/1674-1056/17/10/053","doi":"https://doi.org/10.1088/1674-1056/17/10/053","is_oa":true,"landing_page_url":"https://doi.org/10.1088/1674-1056/17/10/053","pdf_url":"https://iopscience.iop.org/article/10.1088/1674-1056/17/10/053/pdf","source":{"id":"https://openalex.org/S33442941","display_name":"Chinese Physics B","issn_l":"1674-1056","issn":["1674-1056","2058-3834"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","ki-jl-1","norway-1","poland-40","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chinese Physics B","raw_type":"journal-article"},{"id":"mag:83440847","doi":null,"is_oa":false,"landing_page_url":"http://www.cqvip.com/QK/85823A/200810/28456082.html","pdf_url":null,"source":{"id":"https://openalex.org/S4306541987","display_name":"\u4e2d\u56fd\u7269\u7406B\uff1a\u82f1\u6587\u7248","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":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":"\u4e2d\u56fd\u7269\u7406B\uff1a\u82f1\u6587\u7248","raw_type":null}],"best_oa_location":{"id":"doi:10.1088/1674-1056/17/10/053","doi":"https://doi.org/10.1088/1674-1056/17/10/053","is_oa":true,"landing_page_url":"https://doi.org/10.1088/1674-1056/17/10/053","pdf_url":"https://iopscience.iop.org/article/10.1088/1674-1056/17/10/053/pdf","source":{"id":"https://openalex.org/S33442941","display_name":"Chinese Physics B","issn_l":"1674-1056","issn":["1674-1056","2058-3834"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","ki-jl-1","norway-1","poland-40","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chinese Physics B","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G5324093380","display_name":null,"funder_award_id":"10776022","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W1996674875.pdf","grobid_xml":"https://content.openalex.org/works/W1996674875.grobid-xml"},"referenced_works_count":34,"referenced_works":["https://openalex.org/W311109134","https://openalex.org/W589528464","https://openalex.org/W651646171","https://openalex.org/W1489314471","https://openalex.org/W1964856001","https://openalex.org/W1964910927","https://openalex.org/W1973176825","https://openalex.org/W1975725806","https://openalex.org/W1980327542","https://openalex.org/W1991149034","https://openalex.org/W1993431118","https://openalex.org/W1996369140","https://openalex.org/W2013835585","https://openalex.org/W2014516131","https://openalex.org/W2022583410","https://openalex.org/W2032410131","https://openalex.org/W2034428695","https://openalex.org/W2036113194","https://openalex.org/W2042056354","https://openalex.org/W2042095436","https://openalex.org/W2046293196","https://openalex.org/W2048599999","https://openalex.org/W2049079467","https://openalex.org/W2053499780","https://openalex.org/W2058499671","https://openalex.org/W2067187520","https://openalex.org/W2073435730","https://openalex.org/W2076920558","https://openalex.org/W2083946649","https://openalex.org/W2086891469","https://openalex.org/W2098432400","https://openalex.org/W2161992628","https://openalex.org/W2162905494","https://openalex.org/W4376547818"],"related_works":["https://openalex.org/W2022583410","https://openalex.org/W3174047797","https://openalex.org/W2338202557","https://openalex.org/W2111721020","https://openalex.org/W2145715963","https://openalex.org/W1996031596","https://openalex.org/W2987104436","https://openalex.org/W2549678844","https://openalex.org/W2079750684","https://openalex.org/W2349072567"],"abstract_inverted_index":{"The":[0,27,62],"electronic,":[1],"optical":[2,79],"and":[3,12,36,47,52,74,89,96],"thermodynamic":[4],"properties":[5],"of":[6,66,84],"ZnS":[7],"in":[8],"the":[9,20,37,42,50,53,67,78,82],"zinc-blende":[10],"(ZB)":[11],"wurtzite":[13],"(WZ)":[14],"structures":[15],"are":[16,30,44,55,99],"investigated":[17,73],"by":[18],"using":[19],"plane-wave":[21],"pseudopotential":[22],"density":[23],"functional":[24],"theory":[25],"(DFT).":[26],"results":[28,35],"obtained":[29,101],"consistent":[31],"with":[32],"other":[33],"theoretical":[34],"available":[38],"experimental":[39],"data.":[40],"When":[41],"pressures":[43,95],"above":[45],"20.5":[46],"27":[48],"GPa,":[49],"ZB-ZnS":[51],"WZ-ZnS":[54],"converted":[56],"into":[57],"indirect":[58],"gap":[59],"semiconductors,":[60],"respectively.":[61],"critical":[63],"point":[64],"structure":[65],"frequency-dependent":[68],"complex":[69],"dielectric":[70],"function":[71],"is":[72],"analysed":[75],"to":[76],"identify":[77],"transitions.":[80],"Moreover,":[81],"values":[83],"heat":[85],"capacity":[86],"C":[87],"V":[88],"Debye":[90],"temperature":[91],"\u03b8":[92],"at":[93],"different":[94,97],"temperatures":[98],"also":[100],"successfully.":[102]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":6},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":2}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}
