{"id":"https://openalex.org/W2009123709","doi":"https://doi.org/10.1016/j.commatsci.2004.12.010","title":"FP-LAPW investigation of electronic structure of TaN and TaC compounds","display_name":"FP-LAPW investigation of electronic structure of TaN and TaC compounds","publication_year":2005,"publication_date":"2005-01-06","ids":{"openalex":"https://openalex.org/W2009123709","doi":"https://doi.org/10.1016/j.commatsci.2004.12.010","mag":"2009123709"},"language":"en","primary_location":{"id":"doi:10.1016/j.commatsci.2004.12.010","doi":"https://doi.org/10.1016/j.commatsci.2004.12.010","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.commatsci.2004.12.010","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/A5061132624","display_name":"Mohammed SAHNOUN","orcid":"https://orcid.org/0000-0001-5200-0254","observed_orcids":["https://orcid.org/0000-0001-5200-0254"]},"institutions":[{"id":"https://openalex.org/I154338468","display_name":"University of Fribourg","ror":"https://ror.org/022fs9h90","country_code":"CH","type":"education","lineage":["https://openalex.org/I154338468"]},{"id":"https://openalex.org/I4210124230","display_name":"Universit\u00e9 Mustapha Stambouli de Mascara","ror":"https://ror.org/02vqddp65","country_code":"DZ","type":"education","lineage":["https://openalex.org/I4210124230"]}],"countries":["CH","DZ"],"is_corresponding":true,"raw_author_name":"M. Sahnoun","raw_affiliation_strings":["Department of Chemistry, University of Fribourg, Chemin du Mus\u00e9e 09, Fribourg CH-1700, Switzerland","Laboratoire de Physique Quantique et de Mod\u00e9lisation Math\u00e9matique (LPQ3M), D\u00e9partement de Technologie, Universit\u00e9 de Mascara, DZ-29000 Algeria","Department of Chemistry, University of Fribourg, Switzerland - Laboratoire de Physique Quantique et de Mod\u00e9lisation Math\u00e9matique (LPQ3M), D\u00e9partement de Technologie, Universit\u00e9 de Mascara, Algeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Fribourg, Chemin du Mus\u00e9e 09, Fribourg CH-1700, Switzerland","institution_ids":["https://openalex.org/I154338468"]},{"raw_affiliation_string":"Laboratoire de Physique Quantique et de Mod\u00e9lisation Math\u00e9matique (LPQ3M), D\u00e9partement de Technologie, Universit\u00e9 de Mascara, DZ-29000 Algeria","institution_ids":["https://openalex.org/I4210124230"]},{"raw_affiliation_string":"Department of Chemistry, University of Fribourg, Switzerland - Laboratoire de Physique Quantique et de Mod\u00e9lisation Math\u00e9matique (LPQ3M), D\u00e9partement de Technologie, Universit\u00e9 de Mascara, Algeria","institution_ids":["https://openalex.org/I154338468","https://openalex.org/I4210124230"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067476590","display_name":"Claude Auguste Daul","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I154338468","display_name":"University of Fribourg","ror":"https://ror.org/022fs9h90","country_code":"CH","type":"education","lineage":["https://openalex.org/I154338468"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"C. Daul","raw_affiliation_strings":["Department of Chemistry, University of Fribourg, Chemin du Mus\u00e9e 09, Fribourg CH-1700, Switzerland","Department of Chemistry, University of Fribourg, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Fribourg, Chemin du Mus\u00e9e 09, Fribourg CH-1700, Switzerland","institution_ids":["https://openalex.org/I154338468"]},{"raw_affiliation_string":"Department of Chemistry, University of Fribourg, Switzerland","institution_ids":["https://openalex.org/I154338468"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110006782","display_name":"Mohamed Driz","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210124230","display_name":"Universit\u00e9 Mustapha Stambouli de Mascara","ror":"https://ror.org/02vqddp65","country_code":"DZ","type":"education","lineage":["https://openalex.org/I4210124230"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"M. Driz","raw_affiliation_strings":["Laboratoire de Physique Quantique et de Mod\u00e9lisation Math\u00e9matique (LPQ3M), D\u00e9partement de Technologie, Universit\u00e9 de Mascara, DZ-29000 Algeria","Laboratoire de Physique Quantique et de Mod\u00e9lisation Math\u00e9matique (LPQ3M), D\u00e9partement de Technologie, Universit\u00e9 de Mascara, Algeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire de Physique Quantique et de Mod\u00e9lisation Math\u00e9matique (LPQ3M), D\u00e9partement de Technologie, Universit\u00e9 de Mascara, DZ-29000 Algeria","institution_ids":["https://openalex.org/I4210124230"]},{"raw_affiliation_string":"Laboratoire de Physique Quantique et de Mod\u00e9lisation Math\u00e9matique (LPQ3M), D\u00e9partement de Technologie, Universit\u00e9 de Mascara, Algeria","institution_ids":["https://openalex.org/I4210124230"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109853136","display_name":"J.C. Parlebas","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"]},{"id":"https://openalex.org/I4210123402","display_name":"Institut de Physique et Chimie des Mat\u00e9riaux de Strasbourg","ror":"https://ror.org/02za18p66","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4210098836","https://openalex.org/I4210123402","https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"J.C. Parlebas","raw_affiliation_strings":["IPCMS-GEMM, UMR 7504 CNRS, 23 Rue du Loess, F-67034 Strasbourg Cedex 2, France","IPCMS-GEMM, UMR 7504 CNRS, Strasbourg (France)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"IPCMS-GEMM, UMR 7504 CNRS, 23 Rue du Loess, F-67034 Strasbourg Cedex 2, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210123402"]},{"raw_affiliation_string":"IPCMS-GEMM, UMR 7504 CNRS, Strasbourg (France)","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210123402"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5039427181","display_name":"Claude Demangeat","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"]},{"id":"https://openalex.org/I4210123402","display_name":"Institut de Physique et Chimie des Mat\u00e9riaux de Strasbourg","ror":"https://ror.org/02za18p66","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4210098836","https://openalex.org/I4210123402","https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"C. Demangeat","raw_affiliation_strings":["IPCMS-GEMM, UMR 7504 CNRS, 23 Rue du Loess, F-67034 Strasbourg Cedex 2, France","IPCMS-GEMM, UMR 7504 CNRS, Strasbourg (France)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"IPCMS-GEMM, UMR 7504 CNRS, 23 Rue du Loess, F-67034 Strasbourg Cedex 2, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210123402"]},{"raw_affiliation_string":"IPCMS-GEMM, UMR 7504 CNRS, Strasbourg (France)","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210123402"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5061132624"],"corresponding_institution_ids":["https://openalex.org/I154338468","https://openalex.org/I4210124230"],"apc_list":{"value":3290,"currency":"USD","value_usd":3290},"apc_paid":null,"fwci":3.5059,"has_fulltext":false,"cited_by_count":87,"citation_normalized_percentile":{"value":0.93040659,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":93,"max":99},"biblio":{"volume":"33","issue":"1-3","first_page":"175","last_page":"183"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.6836000084877014,"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":0.6836000084877014,"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/T11341","display_name":"Boron and Carbon Nanomaterials Research","score":0.12790000438690186,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.019999999552965164,"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/tantalum-carbide","display_name":"tantalum carbide","score":0.9620000123977661},{"id":"https://openalex.org/keywords/tantalum-nitride","display_name":"tantalum nitride","score":0.9990000128746033},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"electronic structure","score":0.9279999732971191},{"id":"https://openalex.org/keywords/rock-salt-structure","display_name":"rock salt structure","score":0.8029999732971191},{"id":"https://openalex.org/keywords/lattice-parameters","display_name":"lattice parameters","score":0.6589999794960022},{"id":"https://openalex.org/keywords/bulk-modulus","display_name":"bulk modulus","score":0.7630000114440918},{"id":"https://openalex.org/keywords/elastic-constants","display_name":"elastic constants","score":1.0},{"id":"https://openalex.org/keywords/bonding-nature","display_name":"bonding nature","score":0.5759999752044678},{"id":"https://openalex.org/keywords/total-energy","display_name":"total energy","score":0.4480000138282776}],"concepts":[{"id":"https://openalex.org/C9249130","wikidata":"https://www.wikidata.org/wiki/Q898241","display_name":"Local-density approximation","level":3,"score":0.7304179668426514},{"id":"https://openalex.org/C132612359","wikidata":"https://www.wikidata.org/wiki/Q625641","display_name":"Lattice constant","level":3,"score":0.7110480070114136},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6603749394416809},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.6451340913772583},{"id":"https://openalex.org/C40308292","wikidata":"https://www.wikidata.org/wiki/Q122518","display_name":"Plane wave","level":2,"score":0.630765974521637},{"id":"https://openalex.org/C514619126","wikidata":"https://www.wikidata.org/wiki/Q1123","display_name":"Tantalum","level":2,"score":0.6054564714431763},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.5462203025817871},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5397262573242188},{"id":"https://openalex.org/C121089165","wikidata":"https://www.wikidata.org/wiki/Q6889796","display_name":"Moduli","level":2,"score":0.4942181408405304},{"id":"https://openalex.org/C94406020","wikidata":"https://www.wikidata.org/wiki/Q900371","display_name":"Bulk modulus","level":2,"score":0.4752733111381531},{"id":"https://openalex.org/C53964469","wikidata":"https://www.wikidata.org/wiki/Q230895","display_name":"Density of states","level":2,"score":0.4627836346626282},{"id":"https://openalex.org/C2781204021","wikidata":"https://www.wikidata.org/wiki/Q6497091","display_name":"Lattice (music)","level":2,"score":0.42686256766319275},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.4072408676147461},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.341937780380249},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.3402060270309448},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.32606205344200134},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.14248794317245483},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.13403582572937012},{"id":"https://openalex.org/C207114421","wikidata":"https://www.wikidata.org/wiki/Q133900","display_name":"Diffraction","level":2,"score":0.10359892249107361},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.0},{"id":"https://openalex.org/C24890656","wikidata":"https://www.wikidata.org/wiki/Q82811","display_name":"Acoustics","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":2,"locations":[{"id":"doi:10.1016/j.commatsci.2004.12.010","doi":"https://doi.org/10.1016/j.commatsci.2004.12.010","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.commatsci.2004.12.010","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"},{"id":"pmh:oai:doc.rero.ch:20050608092517-SY","doi":null,"is_oa":false,"landing_page_url":"http://doc.rero.ch/record/4783/files/1_daul_fie.ps","pdf_url":null,"source":{"id":"https://openalex.org/S4306400148","display_name":"reroDoc Digital Library","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":46,"referenced_works":["https://openalex.org/W121418609","https://openalex.org/W170895204","https://openalex.org/W1966389778","https://openalex.org/W1967507448","https://openalex.org/W1973894514","https://openalex.org/W1981368803","https://openalex.org/W1989063697","https://openalex.org/W1993636933","https://openalex.org/W1994343885","https://openalex.org/W1994495479","https://openalex.org/W1994496352","https://openalex.org/W1995048928","https://openalex.org/W2006731849","https://openalex.org/W2011037446","https://openalex.org/W2013164655","https://openalex.org/W2014649041","https://openalex.org/W2014816225","https://openalex.org/W2026907619","https://openalex.org/W2028793278","https://openalex.org/W2034702991","https://openalex.org/W2036551370","https://openalex.org/W2036697620","https://openalex.org/W2039212963","https://openalex.org/W2039738748","https://openalex.org/W2040075179","https://openalex.org/W2046197480","https://openalex.org/W2050376213","https://openalex.org/W2051510435","https://openalex.org/W2056519795","https://openalex.org/W2058838733","https://openalex.org/W2059798660","https://openalex.org/W2063163975","https://openalex.org/W2064774055","https://openalex.org/W2068386399","https://openalex.org/W2074023116","https://openalex.org/W2074126563","https://openalex.org/W2074438241","https://openalex.org/W2083560442","https://openalex.org/W2086143050","https://openalex.org/W2088925839","https://openalex.org/W2090001685","https://openalex.org/W2097519580","https://openalex.org/W2108656411","https://openalex.org/W2110400631","https://openalex.org/W2564687395","https://openalex.org/W4244839598"],"related_works":["https://openalex.org/W6986789982","https://openalex.org/W2004033854","https://openalex.org/W2010713614","https://openalex.org/W6884560441","https://openalex.org/W2279753310","https://openalex.org/W2047289825","https://openalex.org/W1970846752","https://openalex.org/W3153844522","https://openalex.org/W3150192233","https://openalex.org/W2057836966"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":6},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":7}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2016-06-24T00:00:00"}