{"id":"https://openalex.org/W2000433768","doi":"https://doi.org/10.1080/01418618808205177","title":"Interatomic potentials in semiconductors and their validity for defect calculations","display_name":"Interatomic potentials in semiconductors and their validity for defect calculations","publication_year":1988,"publication_date":"1988-07-01","ids":{"openalex":"https://openalex.org/W2000433768","doi":"https://doi.org/10.1080/01418618808205177","mag":"2000433768"},"language":"en","primary_location":{"id":"doi:10.1080/01418618808205177","doi":"https://doi.org/10.1080/01418618808205177","is_oa":false,"landing_page_url":"https://doi.org/10.1080/01418618808205177","pdf_url":null,"source":{"id":"https://openalex.org/S4210192005","display_name":"Philosophical magazine. A/Philosophical magazine. A. Physics of condensed matter. Structure, defects and mechanical properties","issn_l":"0141-8610","issn":["0141-8610","1364-2804","1460-6992"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Philosophical Magazine A","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5036347867","display_name":"Arthur Marshall Stoneham","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210092957","display_name":"Research Complex at Harwell","ror":"https://ror.org/00gqx0331","country_code":"GB","type":"facility","lineage":["https://openalex.org/I4210092957"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"A. M. Stoneham","raw_affiliation_strings":["Theoretical Physics Division, Harwell Laboratory, Oxon, OX11 ORA, England"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Theoretical Physics Division, Harwell Laboratory, Oxon, OX11 ORA, England","institution_ids":["https://openalex.org/I4210092957"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008379979","display_name":"Vitor J. B. Torres","orcid":"https://orcid.org/0000-0003-3795-6818","observed_orcids":["https://orcid.org/0000-0003-3795-6818"]},"institutions":[{"id":"https://openalex.org/I60858718","display_name":"University of Aveiro","ror":"https://ror.org/00nt41z93","country_code":"PT","type":"education","lineage":["https://openalex.org/I60858718"]}],"countries":["PT"],"is_corresponding":false,"raw_author_name":"V. T. B. Torres","raw_affiliation_strings":["Departmento de Fisica, Universidade de Aveiro, 3800 Aveiro, Portugal and King's College, The Strand, London, England"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departmento de Fisica, Universidade de Aveiro, 3800 Aveiro, Portugal and King's College, The Strand, London, England","institution_ids":["https://openalex.org/I60858718"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048165125","display_name":"Pierre M. Masri","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"P. M. Masri","raw_affiliation_strings":["Universit\u00e9 des Science et Techniques du Languedoc, Laboratoire d'Etude des Surfaces, Interfac\u00e8s et Composants (associ\u00e9 au CNRS), Place Eugene-Bataillon, 34060, Montpellier, Cedex, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universit\u00e9 des Science et Techniques du Languedoc, Laboratoire d'Etude des Surfaces, Interfac\u00e8s et Composants (associ\u00e9 au CNRS), Place Eugene-Bataillon, 34060, Montpellier, Cedex, France","institution_ids":["https://openalex.org/I1294671590"]}]},{"author_position":"last","author":{"id":null,"display_name":"H. R. Schober","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I171892758","display_name":"Forschungszentrum J\u00fclich","ror":"https://ror.org/02nv7yv05","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"H. R. Schober","raw_affiliation_strings":["Institut f\u00fcr Festk\u00f6rperforschung, Kernforschungsanlage J\u00fclich, Postfach 1913, D-4170, J\u00fclich, F.R. Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut f\u00fcr Festk\u00f6rperforschung, Kernforschungsanlage J\u00fclich, Postfach 1913, D-4170, J\u00fclich, F.R. Germany","institution_ids":["https://openalex.org/I171892758"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":2.0187,"has_fulltext":false,"cited_by_count":26,"citation_normalized_percentile":{"value":0.85134416,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"58","issue":"1","first_page":"93","last_page":"106"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.5684000253677368,"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"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.5684000253677368,"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":0.20919999480247498,"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/T10624","display_name":"Silicon and Solar Cell Technologies","score":0.10999999940395355,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/interatomic-potentials","display_name":"interatomic potentials","score":0.9980000257492065},{"id":"https://openalex.org/keywords/semiconductors","display_name":"semiconductors","score":0.8330000042915344},{"id":"https://openalex.org/keywords/silicon","display_name":"silicon","score":0.9309999942779541},{"id":"https://openalex.org/keywords/point-defects","display_name":"point defects","score":0.7670000195503235},{"id":"https://openalex.org/keywords/atomic-relaxation","display_name":"atomic relaxation","score":0.6579999923706055},{"id":"https://openalex.org/keywords/potential-validation","display_name":"potential validation","score":0.6330000162124634},{"id":"https://openalex.org/keywords/defect-geometry","display_name":"defect geometry","score":0.5889999866485596}],"concepts":[{"id":"https://openalex.org/C108225325","wikidata":"https://www.wikidata.org/wiki/Q11456","display_name":"Semiconductor","level":2,"score":0.650418221950531},{"id":"https://openalex.org/C544956773","wikidata":"https://www.wikidata.org/wiki/Q670","display_name":"Silicon","level":2,"score":0.5220972299575806},{"id":"https://openalex.org/C2781204021","wikidata":"https://www.wikidata.org/wiki/Q6497091","display_name":"Lattice (music)","level":2,"score":0.501387357711792},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4748290479183197},{"id":"https://openalex.org/C2776372370","wikidata":"https://www.wikidata.org/wiki/Q3399989","display_name":"Interatomic potential","level":3,"score":0.4701787531375885},{"id":"https://openalex.org/C201194858","wikidata":"https://www.wikidata.org/wiki/Q898238","display_name":"Steric effects","level":2,"score":0.436912477016449},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3913627862930298},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3590127229690552},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3423772156238556},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.34059378504753113},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.28433841466903687},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2643921375274658},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2403893768787384},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.10717388987541199},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.0},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.0},{"id":"https://openalex.org/C24890656","wikidata":"https://www.wikidata.org/wiki/Q82811","display_name":"Acoustics","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1080/01418618808205177","doi":"https://doi.org/10.1080/01418618808205177","is_oa":false,"landing_page_url":"https://doi.org/10.1080/01418618808205177","pdf_url":null,"source":{"id":"https://openalex.org/S4210192005","display_name":"Philosophical magazine. A/Philosophical magazine. A. Physics of condensed matter. Structure, defects and mechanical properties","issn_l":"0141-8610","issn":["0141-8610","1364-2804","1460-6992"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Philosophical Magazine A","raw_type":"journal-article"},{"id":"pmh:oai:eprints.ucl.ac.uk.OAI2:59648","doi":null,"is_oa":false,"landing_page_url":"http://discovery.ucl.ac.uk/59648/","pdf_url":null,"source":{"id":"https://openalex.org/S4306400024","display_name":"UCL Discovery (University College London)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I45129253","host_organization_name":"University College London","host_organization_lineage":["https://openalex.org/I45129253"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES , 58 (1) pp. 93-106. (1988)","raw_type":"Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320320052","display_name":"Calouste Gulbenkian Foundation","ror":"https://ror.org/04yxemn98"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":40,"referenced_works":["https://openalex.org/W214605153","https://openalex.org/W1554449373","https://openalex.org/W1967945586","https://openalex.org/W1969334381","https://openalex.org/W1970258239","https://openalex.org/W1973742791","https://openalex.org/W1984937176","https://openalex.org/W1986507866","https://openalex.org/W1997767179","https://openalex.org/W1999482560","https://openalex.org/W2003264231","https://openalex.org/W2004249278","https://openalex.org/W2005082243","https://openalex.org/W2027413169","https://openalex.org/W2027512775","https://openalex.org/W2030607281","https://openalex.org/W2031419324","https://openalex.org/W2037782625","https://openalex.org/W2039959185","https://openalex.org/W2040324344","https://openalex.org/W2040656935","https://openalex.org/W2043033779","https://openalex.org/W2046001409","https://openalex.org/W2052708586","https://openalex.org/W2064196262","https://openalex.org/W2066901269","https://openalex.org/W2067965669","https://openalex.org/W2068810986","https://openalex.org/W2076814393","https://openalex.org/W2083998092","https://openalex.org/W2085296326","https://openalex.org/W2086728875","https://openalex.org/W2091552301","https://openalex.org/W2093138177","https://openalex.org/W2095206284","https://openalex.org/W2149493822","https://openalex.org/W2164653290","https://openalex.org/W2271979700","https://openalex.org/W2328209891","https://openalex.org/W4254389181"],"related_works":["https://openalex.org/W2164653290","https://openalex.org/W2037056802","https://openalex.org/W2500376467","https://openalex.org/W156859986","https://openalex.org/W2039572382","https://openalex.org/W2052825714","https://openalex.org/W1998440944","https://openalex.org/W1987408570","https://openalex.org/W1615496225","https://openalex.org/W1986990452"],"abstract_inverted_index":{"We":[0,31],"discuss":[1],"the":[2,33,46,49,53,60,65],"validation":[3],"of":[4,18,45,48],"interatomic":[5],"forces":[6],"for":[7,72],"defect":[8,22],"calculations":[9],"in":[10,52,59,64],"semiconductors":[11],"like":[12],"silicon.":[13],"Our":[14],"tests":[15],"include":[16],"estimates":[17],"lattice":[19],"response":[20],"functions,":[21],"steric":[23],"energies,":[24],"and":[25],"relaxed":[26,74],"atomic":[27],"positions":[28],"near":[29],"defects.":[30],"find":[32],"variation":[34],"from":[35],"one":[36],"potential":[37],"to":[38,40],"another":[39],"be":[41],"substantial,":[42],"notably":[43],"because":[44],"dominance":[47],"bond-angle":[50],"terms":[51],"energy.":[54],"Differences":[55],"are":[56],"less":[57],"serious":[58],"predicted":[61,66],"geometries":[62],"than":[63],"energies;":[67],"which":[68],"indicates":[69],"preferred":[70],"strategies":[71],"finding":[73],"geometries.":[75]},"counts_by_year":[],"updated_date":"2026-10-30T12:39:25.321706","created_date":"2016-06-24T00:00:00"}