{"id":"https://openalex.org/W2145865414","doi":"https://doi.org/10.1016/j.commatsci.2004.12.059","title":"First principles calculations of structural, elastic and electronic properties of XO2 (X=Zr, Hf and Th) in fluorite phase","display_name":"First principles calculations of structural, elastic and electronic properties of XO2 (X=Zr, Hf and Th) in fluorite phase","publication_year":2005,"publication_date":"2005-01-27","ids":{"openalex":"https://openalex.org/W2145865414","doi":"https://doi.org/10.1016/j.commatsci.2004.12.059","mag":"2145865414"},"language":"en","primary_location":{"id":"doi:10.1016/j.commatsci.2004.12.059","doi":"https://doi.org/10.1016/j.commatsci.2004.12.059","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.commatsci.2004.12.059","pdf_url":null,"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":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational Materials Science","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5046991415","display_name":"R. Terki","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I37553959","display_name":"Universit\u00e9 de technologie de belfort-montb\u00e9liard","ror":"https://ror.org/05bn3m307","country_code":"FR","type":"education","lineage":["https://openalex.org/I37553959"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"R. Terki","raw_affiliation_strings":["Laboratoire d\u2019Etude et de Recherche sur les Mat\u00e9riaux, les Proc\u00e9d\u00e9s et les Surfaces, Universit\u00e9 de Technologie de Belfort-Montbeliard, Site de Sevenans, 90010 Belfort, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire d\u2019Etude et de Recherche sur les Mat\u00e9riaux, les Proc\u00e9d\u00e9s et les Surfaces, Universit\u00e9 de Technologie de Belfort-Montbeliard, Site de Sevenans, 90010 Belfort, France","institution_ids":["https://openalex.org/I37553959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032314216","display_name":"H. Feraoun","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I37553959","display_name":"Universit\u00e9 de technologie de belfort-montb\u00e9liard","ror":"https://ror.org/05bn3m307","country_code":"FR","type":"education","lineage":["https://openalex.org/I37553959"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"H. Feraoun","raw_affiliation_strings":["Laboratoire d\u2019Etude et de Recherche sur les Mat\u00e9riaux, les Proc\u00e9d\u00e9s et les Surfaces, Universit\u00e9 de Technologie de Belfort-Montbeliard, Site de Sevenans, 90010 Belfort, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire d\u2019Etude et de Recherche sur les Mat\u00e9riaux, les Proc\u00e9d\u00e9s et les Surfaces, Universit\u00e9 de Technologie de Belfort-Montbeliard, Site de Sevenans, 90010 Belfort, France","institution_ids":["https://openalex.org/I37553959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047467182","display_name":"G. Bertrand","orcid":"https://orcid.org/0000-0002-4718-4279","observed_orcids":["https://orcid.org/0000-0002-4718-4279"]},"institutions":[{"id":"https://openalex.org/I37553959","display_name":"Universit\u00e9 de technologie de belfort-montb\u00e9liard","ror":"https://ror.org/05bn3m307","country_code":"FR","type":"education","lineage":["https://openalex.org/I37553959"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"G. Bertrand","raw_affiliation_strings":["Laboratoire d\u2019Etude et de Recherche sur les Mat\u00e9riaux, les Proc\u00e9d\u00e9s et les Surfaces, Universit\u00e9 de Technologie de Belfort-Montbeliard, Site de Sevenans, 90010 Belfort, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire d\u2019Etude et de Recherche sur les Mat\u00e9riaux, les Proc\u00e9d\u00e9s et les Surfaces, Universit\u00e9 de Technologie de Belfort-Montbeliard, Site de Sevenans, 90010 Belfort, France","institution_ids":["https://openalex.org/I37553959"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5105689282","display_name":"H. Aourag","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I37553959","display_name":"Universit\u00e9 de technologie de belfort-montb\u00e9liard","ror":"https://ror.org/05bn3m307","country_code":"FR","type":"education","lineage":["https://openalex.org/I37553959"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"H. Aourag","raw_affiliation_strings":["Laboratoire d\u2019Etude et de Recherche sur les Mat\u00e9riaux, les Proc\u00e9d\u00e9s et les Surfaces, Universit\u00e9 de Technologie de Belfort-Montbeliard, Site de Sevenans, 90010 Belfort, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire d\u2019Etude et de Recherche sur les Mat\u00e9riaux, les Proc\u00e9d\u00e9s et les Surfaces, Universit\u00e9 de Technologie de Belfort-Montbeliard, Site de Sevenans, 90010 Belfort, France","institution_ids":["https://openalex.org/I37553959"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5046991415"],"corresponding_institution_ids":["https://openalex.org/I37553959"],"apc_list":{"value":3290,"currency":"USD","value_usd":3290},"apc_paid":null,"fwci":6.684,"has_fulltext":false,"cited_by_count":65,"citation_normalized_percentile":{"value":0.96989263,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"33","issue":"1-3","first_page":"44","last_page":"52"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10413","display_name":"High-pressure geophysics and materials","score":0.33980000019073486,"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":0.33980000019073486,"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/T11242","display_name":"Nuclear Materials and Properties","score":0.18140000104904175,"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/T12506","display_name":"Nuclear materials and radiation effects","score":0.13009999692440033,"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/zirconia","display_name":"zirconia","score":0.8629999756813049},{"id":"https://openalex.org/keywords/hafnium-oxide","display_name":"hafnium oxide","score":1.0},{"id":"https://openalex.org/keywords/thorium-dioxide","display_name":"thorium dioxide","score":0.996999979019165},{"id":"https://openalex.org/keywords/fluorite-structure","display_name":"fluorite structure","score":0.9440000057220459},{"id":"https://openalex.org/keywords/elastic-constants","display_name":"elastic constants","score":0.9309999942779541},{"id":"https://openalex.org/keywords/bulk-modulus","display_name":"bulk modulus","score":0.8270000219345093},{"id":"https://openalex.org/keywords/lattice-parameters","display_name":"lattice parameters","score":0.6809999942779541},{"id":"https://openalex.org/keywords/band-structure","display_name":"electronic band structure","score":0.781000018119812},{"id":"https://openalex.org/keywords/band-gap","display_name":"band gap","score":0.8489999771118164},{"id":"https://openalex.org/keywords/ionic-character","display_name":"ionic character","score":0.699999988079071},{"id":"https://openalex.org/keywords/hardness","display_name":"hardness","score":0.48100000619888306},{"id":"https://openalex.org/keywords/size-effect","display_name":"size effect","score":0.3930000066757202},{"id":"https://openalex.org/keywords/insulation-materials","display_name":"insulators","score":0.32899999618530273}],"concepts":[{"id":"https://openalex.org/C2777081348","wikidata":"https://www.wikidata.org/wiki/Q102151","display_name":"Fluorite","level":2,"score":0.7503155469894409},{"id":"https://openalex.org/C2182769","wikidata":"https://www.wikidata.org/wiki/Q62500","display_name":"Ionic bonding","level":3,"score":0.6613897681236267},{"id":"https://openalex.org/C94406020","wikidata":"https://www.wikidata.org/wiki/Q900371","display_name":"Bulk modulus","level":2,"score":0.6539232730865479},{"id":"https://openalex.org/C132612359","wikidata":"https://www.wikidata.org/wiki/Q625641","display_name":"Lattice constant","level":3,"score":0.6486715078353882},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5977727770805359},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.5933301448822021},{"id":"https://openalex.org/C168900304","wikidata":"https://www.wikidata.org/wiki/Q171407","display_name":"Valence (chemistry)","level":2,"score":0.5732001662254333},{"id":"https://openalex.org/C178213299","wikidata":"https://www.wikidata.org/wiki/Q44424","display_name":"Chemical bond","level":2,"score":0.501345157623291},{"id":"https://openalex.org/C40308292","wikidata":"https://www.wikidata.org/wiki/Q122518","display_name":"Plane wave","level":2,"score":0.491941899061203},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.46683990955352783},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.4624059498310089},{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.45088163018226624},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.45062899589538574},{"id":"https://openalex.org/C69523127","wikidata":"https://www.wikidata.org/wiki/Q4480008","display_name":"Ground state","level":2,"score":0.4339528977870941},{"id":"https://openalex.org/C125469278","wikidata":"https://www.wikidata.org/wiki/Q806380","display_name":"Electronic band structure","level":2,"score":0.4322894811630249},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4133208394050598},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.3615049719810486},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.287283718585968},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.28573542833328247},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.27954337000846863},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.2666538953781128},{"id":"https://openalex.org/C207114421","wikidata":"https://www.wikidata.org/wiki/Q133900","display_name":"Diffraction","level":2,"score":0.1795094609260559},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.10904023051261902},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.08746376633644104},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.08682036399841309},{"id":"https://openalex.org/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.06349217891693115},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.commatsci.2004.12.059","doi":"https://doi.org/10.1016/j.commatsci.2004.12.059","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.commatsci.2004.12.059","pdf_url":null,"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":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational Materials Science","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":3,"referenced_works":["https://openalex.org/W2056722718","https://openalex.org/W2165636168","https://openalex.org/W3108697635"],"related_works":["https://openalex.org/W7009955724","https://openalex.org/W7161115823","https://openalex.org/W2378297219","https://openalex.org/W3032951215","https://openalex.org/W2055879591","https://openalex.org/W2049233489","https://openalex.org/W2088067700","https://openalex.org/W4391066700","https://openalex.org/W3103676632","https://openalex.org/W2805554261"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":2},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":1},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":3}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2016-06-24T00:00:00"}