{"id":"https://openalex.org/W2776813525","doi":"https://doi.org/10.1016/j.commatsci.2017.12.047","title":"Density-functional theory based molecular dynamics simulation of tetrahedrite thermoelectrics: Effect of cell size and basis sets","display_name":"Density-functional theory based molecular dynamics simulation of tetrahedrite thermoelectrics: Effect of cell size and basis sets","publication_year":2017,"publication_date":"2017-12-29","ids":{"openalex":"https://openalex.org/W2776813525","doi":"https://doi.org/10.1016/j.commatsci.2017.12.047","mag":"2776813525"},"language":"en","primary_location":{"id":"doi:10.1016/j.commatsci.2017.12.047","doi":"https://doi.org/10.1016/j.commatsci.2017.12.047","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.commatsci.2017.12.047","pdf_url":"https://www.sciencedirect.com/science/article/am/pii/S0927025617307346","source":{"id":"https://openalex.org/S26018076","display_name":"Computational Materials Science","issn_l":"0927-0256","issn":["0927-0256","1879-0801"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-2","norway-2","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"Computational Materials Science","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://www.sciencedirect.com/science/article/am/pii/S0927025617307346","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5089467689","display_name":"Junchao Li","orcid":"https://orcid.org/0000-0002-8858-7859","observed_orcids":["https://orcid.org/0000-0002-8858-7859"]},"institutions":[{"id":"https://openalex.org/I87216513","display_name":"Michigan State University","ror":"https://ror.org/05hs6h993","country_code":"US","type":"education","lineage":["https://openalex.org/I87216513"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Junchao Li","raw_affiliation_strings":["Department of Chemical Engineering and Materials Science, Michigan State University, East Lansing, MI 48824, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering and Materials Science, Michigan State University, East Lansing, MI 48824, USA","institution_ids":["https://openalex.org/I87216513"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090294059","display_name":"Daniel P. Weller","orcid":"https://orcid.org/0000-0003-3992-9450","observed_orcids":["https://orcid.org/0000-0003-3992-9450"]},"institutions":[{"id":"https://openalex.org/I87216513","display_name":"Michigan State University","ror":"https://ror.org/05hs6h993","country_code":"US","type":"education","lineage":["https://openalex.org/I87216513"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Daniel P. Weller","raw_affiliation_strings":["Department of Chemical Engineering and Materials Science, Michigan State University, East Lansing, MI 48824, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering and Materials Science, Michigan State University, East Lansing, MI 48824, USA","institution_ids":["https://openalex.org/I87216513"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033664254","display_name":"Donald T. Morelli","orcid":"https://orcid.org/0000-0002-4396-7516","observed_orcids":["https://orcid.org/0000-0002-4396-7516"]},"institutions":[{"id":"https://openalex.org/I87216513","display_name":"Michigan State University","ror":"https://ror.org/05hs6h993","country_code":"US","type":"education","lineage":["https://openalex.org/I87216513"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Donald T. Morelli","raw_affiliation_strings":["Department of Chemical Engineering and Materials Science, Michigan State University, East Lansing, MI 48824, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering and Materials Science, Michigan State University, East Lansing, MI 48824, USA","institution_ids":["https://openalex.org/I87216513"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5015135592","display_name":"Wei Lai","orcid":"https://orcid.org/0000-0002-9258-5573","observed_orcids":["https://orcid.org/0000-0002-9258-5573","https://orcid.org/0000-0001-8418-3964"]},"institutions":[{"id":"https://openalex.org/I87216513","display_name":"Michigan State University","ror":"https://ror.org/05hs6h993","country_code":"US","type":"education","lineage":["https://openalex.org/I87216513"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Wei Lai","raw_affiliation_strings":["Department of Chemical Engineering and Materials Science, Michigan State University, East Lansing, MI 48824, USA"],"raw_orcid":"https://orcid.org/0000-0002-9258-5573","affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering and Materials Science, Michigan State University, East Lansing, MI 48824, USA","institution_ids":["https://openalex.org/I87216513"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5015135592"],"corresponding_institution_ids":["https://openalex.org/I87216513"],"apc_list":{"value":3290,"currency":"USD","value_usd":3290},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":95},"biblio":{"volume":"144","issue":null,"first_page":"315","last_page":"321"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10440","display_name":"Advanced Thermoelectric Materials and Devices","score":0.5365999937057495,"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":0.5365999937057495,"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":0.3278999924659729,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.04259999841451645,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/tetrahedrite","display_name":"tetrahedrite","score":0.9070000052452087},{"id":"https://openalex.org/keywords/thermoelectric-materials","display_name":"thermoelectric materials","score":0.9309999942779541},{"id":"https://openalex.org/keywords/cell-size-effects","display_name":"cell size effects","score":0.6919999718666077},{"id":"https://openalex.org/keywords/basis-set-effects","display_name":"basis set effects","score":0.8159999847412109},{"id":"https://openalex.org/keywords/plane-wave-basis-set","display_name":"plane-wave basis","score":0.718999981880188},{"id":"https://openalex.org/keywords/atomic-orbital-basis-sets","display_name":"atomic orbital basis sets","score":0.9710000157356262},{"id":"https://openalex.org/keywords/lattice-dynamics","display_name":"lattice dynamics","score":0.8220000267028809},{"id":"https://openalex.org/keywords/lattice-thermal-conductivity","display_name":"lattice thermal conductivity","score":0.7509999871253967},{"id":"https://openalex.org/keywords/acoustic-modes","display_name":"acoustic modes","score":0.6150000095367432},{"id":"https://openalex.org/keywords/momentum-correlations","display_name":"momentum correlations","score":0.4740000069141388},{"id":"https://openalex.org/keywords/exafs-spectra","display_name":"EXAFS spectra","score":0.7689999938011169},{"id":"https://openalex.org/keywords/heat-capacity","display_name":"heat capacity","score":0.6050000190734863}],"concepts":[{"id":"https://openalex.org/C2777434880","wikidata":"https://www.wikidata.org/wiki/Q424282","display_name":"Tetrahedrite","level":5,"score":0.7773638963699341},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6811458468437195},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6133385300636292},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.5495230555534363},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.517822802066803},{"id":"https://openalex.org/C63024428","wikidata":"https://www.wikidata.org/wiki/Q552456","display_name":"Thermoelectric effect","level":2,"score":0.5105100870132446},{"id":"https://openalex.org/C207365445","wikidata":"https://www.wikidata.org/wiki/Q15020929","display_name":"Thermoelectric materials","level":3,"score":0.4658088982105255},{"id":"https://openalex.org/C2781204021","wikidata":"https://www.wikidata.org/wiki/Q6497091","display_name":"Lattice (music)","level":2,"score":0.45711493492126465},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.42818647623062134},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.4194962978363037},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.4036538600921631},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3910059630870819},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.35770294070243835},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3479260206222534},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.2353966236114502},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.19193381071090698},{"id":"https://openalex.org/C199289684","wikidata":"https://www.wikidata.org/wiki/Q83353","display_name":"Mineralogy","level":1,"score":0.08631962537765503},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.07536250352859497},{"id":"https://openalex.org/C24890656","wikidata":"https://www.wikidata.org/wiki/Q82811","display_name":"Acoustics","level":1,"score":0.0},{"id":"https://openalex.org/C2781139676","wikidata":"https://www.wikidata.org/wiki/Q37559","display_name":"Galena","level":4,"score":0.0},{"id":"https://openalex.org/C2776268066","wikidata":"https://www.wikidata.org/wiki/Q105006","display_name":"Sphalerite","level":3,"score":0.0},{"id":"https://openalex.org/C2776062231","wikidata":"https://www.wikidata.org/wiki/Q50769","display_name":"Pyrite","level":2,"score":0.0},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1016/j.commatsci.2017.12.047","doi":"https://doi.org/10.1016/j.commatsci.2017.12.047","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.commatsci.2017.12.047","pdf_url":"https://www.sciencedirect.com/science/article/am/pii/S0927025617307346","source":{"id":"https://openalex.org/S26018076","display_name":"Computational Materials Science","issn_l":"0927-0256","issn":["0927-0256","1879-0801"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-2","norway-2","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"Computational Materials Science","raw_type":"journal-article"},{"id":"pmh:oai:osti.gov:1548897","doi":null,"is_oa":false,"landing_page_url":"https://www.osti.gov/biblio/1548897","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"doi:10.1016/j.commatsci.2017.12.047","doi":"https://doi.org/10.1016/j.commatsci.2017.12.047","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.commatsci.2017.12.047","pdf_url":"https://www.sciencedirect.com/science/article/am/pii/S0927025617307346","source":{"id":"https://openalex.org/S26018076","display_name":"Computational Materials Science","issn_l":"0927-0256","issn":["0927-0256","1879-0801"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-2","norway-2","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"Computational Materials Science","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G5541910835","display_name":"UNS: High performance tetrahedrite thermoelectric materials:  An integrated experimental and computational approach","funder_award_id":"1507789","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G6778350887","display_name":"XSEDE: eXtreme Science and Engineering Discovery Environment","funder_award_id":"1053575","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G911061179","display_name":null,"funder_award_id":"DE-AC-02-76SF00515","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"},{"id":"https://openalex.org/F4320310016","display_name":"Michigan State University","ror":"https://ror.org/05hs6h993"},{"id":"https://openalex.org/F4320332359","display_name":"Office of Science","ror":"https://ror.org/00mmn6b08"},{"id":"https://openalex.org/F4320337480","display_name":"Basic Energy Sciences","ror":"https://ror.org/05mg91w61"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":37,"referenced_works":["https://openalex.org/W1604682691","https://openalex.org/W1810694562","https://openalex.org/W1970127494","https://openalex.org/W1972758026","https://openalex.org/W1979544533","https://openalex.org/W1981368803","https://openalex.org/W1981547822","https://openalex.org/W1989060947","https://openalex.org/W1993596116","https://openalex.org/W1998524463","https://openalex.org/W2000770615","https://openalex.org/W2005874559","https://openalex.org/W2007395042","https://openalex.org/W2010793745","https://openalex.org/W2010796696","https://openalex.org/W2014166972","https://openalex.org/W2054704030","https://openalex.org/W2057734990","https://openalex.org/W2067304688","https://openalex.org/W2069194786","https://openalex.org/W2070227796","https://openalex.org/W2079105963","https://openalex.org/W2083155481","https://openalex.org/W2083222334","https://openalex.org/W2087698390","https://openalex.org/W2092166968","https://openalex.org/W2111114270","https://openalex.org/W2116907420","https://openalex.org/W2230728100","https://openalex.org/W2255288260","https://openalex.org/W2293452066","https://openalex.org/W2314961621","https://openalex.org/W2318281460","https://openalex.org/W2321935825","https://openalex.org/W2494415174","https://openalex.org/W2509070983","https://openalex.org/W2599817979"],"related_works":["https://openalex.org/W2509070983","https://openalex.org/W1972469782","https://openalex.org/W2934815450","https://openalex.org/W2085043567","https://openalex.org/W4392564777","https://openalex.org/W1968030009","https://openalex.org/W6983490298","https://openalex.org/W2006635747","https://openalex.org/W2778100481","https://openalex.org/W2005772146"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":1}],"updated_date":"2026-11-11T12:16:26.678958","created_date":"2018-01-05T00:00:00"}