{"id":"https://openalex.org/W2020956916","doi":"https://doi.org/10.1002/pssb.200540063","title":"First\u2010principles calculations of the structural, electronic and optical properties of IIA\u2013IV antifluorite compounds","display_name":"First\u2010principles calculations of the structural, electronic and optical properties of IIA\u2013IV antifluorite compounds","publication_year":2005,"publication_date":"2005-07-12","ids":{"openalex":"https://openalex.org/W2020956916","doi":"https://doi.org/10.1002/pssb.200540063","mag":"2020956916"},"language":"en","primary_location":{"id":"doi:10.1002/pssb.200540063","doi":"https://doi.org/10.1002/pssb.200540063","is_oa":false,"landing_page_url":"https://doi.org/10.1002/pssb.200540063","pdf_url":null,"source":{"id":"https://openalex.org/S71689831","display_name":"physica status solidi (b)","issn_l":"0370-1972","issn":["0370-1972","1521-3951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","poland-70","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"physica status solidi (b)","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/A5065716202","display_name":"Omar Benhelal","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210125514","display_name":"Universit\u00e9 Djilali de Sidi Bel Abb\u00e8s","ror":"https://ror.org/0378szg41","country_code":"DZ","type":"education","lineage":["https://openalex.org/I4210125514"]}],"countries":["DZ"],"is_corresponding":true,"raw_author_name":"O. Benhelal","raw_affiliation_strings":["Computational Material Science Laboratory, Physics Department, University of Sidi-Bel-Abbes, 22000 Sidi-Bel-Abbes, Algeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Material Science Laboratory, Physics Department, University of Sidi-Bel-Abbes, 22000 Sidi-Bel-Abbes, Algeria","institution_ids":["https://openalex.org/I4210125514"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078100262","display_name":"A. Chahed","orcid":"https://orcid.org/0000-0002-9704-0054","observed_orcids":["https://orcid.org/0000-0002-9704-0054"]},"institutions":[{"id":"https://openalex.org/I4210125514","display_name":"Universit\u00e9 Djilali de Sidi Bel Abb\u00e8s","ror":"https://ror.org/0378szg41","country_code":"DZ","type":"education","lineage":["https://openalex.org/I4210125514"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"A. Chahed","raw_affiliation_strings":["Computational Material Science Laboratory, Physics Department, University of Sidi-Bel-Abbes, 22000 Sidi-Bel-Abbes, Algeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Material Science Laboratory, Physics Department, University of Sidi-Bel-Abbes, 22000 Sidi-Bel-Abbes, Algeria","institution_ids":["https://openalex.org/I4210125514"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047051846","display_name":"Souraya Laksari","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210125514","display_name":"Universit\u00e9 Djilali de Sidi Bel Abb\u00e8s","ror":"https://ror.org/0378szg41","country_code":"DZ","type":"education","lineage":["https://openalex.org/I4210125514"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"S. Laksari","raw_affiliation_strings":["Computational Material Science Laboratory, Physics Department, University of Sidi-Bel-Abbes, 22000 Sidi-Bel-Abbes, Algeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Material Science Laboratory, Physics Department, University of Sidi-Bel-Abbes, 22000 Sidi-Bel-Abbes, Algeria","institution_ids":["https://openalex.org/I4210125514"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044784707","display_name":"Boucif Abbar","orcid":"https://orcid.org/0000-0003-2568-8668","observed_orcids":["https://orcid.org/0000-0003-2568-8668"]},"institutions":[{"id":"https://openalex.org/I4210125514","display_name":"Universit\u00e9 Djilali de Sidi Bel Abb\u00e8s","ror":"https://ror.org/0378szg41","country_code":"DZ","type":"education","lineage":["https://openalex.org/I4210125514"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"B. Abbar","raw_affiliation_strings":["Computational Material Science Laboratory, Physics Department, University of Sidi-Bel-Abbes, 22000 Sidi-Bel-Abbes, Algeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Material Science Laboratory, Physics Department, University of Sidi-Bel-Abbes, 22000 Sidi-Bel-Abbes, Algeria","institution_ids":["https://openalex.org/I4210125514"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087243705","display_name":"Bachir Bouhafs","orcid":"https://orcid.org/0000-0002-0110-9003","observed_orcids":["https://orcid.org/0000-0002-0110-9003","https://orcid.org/0000-0003-1139-2276"]},"institutions":[{"id":"https://openalex.org/I4210125514","display_name":"Universit\u00e9 Djilali de Sidi Bel Abb\u00e8s","ror":"https://ror.org/0378szg41","country_code":"DZ","type":"education","lineage":["https://openalex.org/I4210125514"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"B. Bouhafs","raw_affiliation_strings":["Computational Material Science Laboratory, Physics Department, University of Sidi-Bel-Abbes, 22000 Sidi-Bel-Abbes, Algeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Material Science Laboratory, Physics Department, University of Sidi-Bel-Abbes, 22000 Sidi-Bel-Abbes, Algeria","institution_ids":["https://openalex.org/I4210125514"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5105689282","display_name":"H. Aourag","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210125514","display_name":"Universit\u00e9 Djilali de Sidi Bel Abb\u00e8s","ror":"https://ror.org/0378szg41","country_code":"DZ","type":"education","lineage":["https://openalex.org/I4210125514"]}],"countries":["DZ"],"is_corresponding":false,"raw_author_name":"H. Aourag","raw_affiliation_strings":["Computational Material Science Laboratory, Physics Department, University of Sidi-Bel-Abbes, 22000 Sidi-Bel-Abbes, Algeria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Material Science Laboratory, Physics Department, University of Sidi-Bel-Abbes, 22000 Sidi-Bel-Abbes, Algeria","institution_ids":["https://openalex.org/I4210125514"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5065716202"],"corresponding_institution_ids":["https://openalex.org/I4210125514"],"apc_list":{"value":3650,"currency":"USD","value_usd":3650},"apc_paid":null,"fwci":0.4083,"has_fulltext":false,"cited_by_count":34,"citation_normalized_percentile":{"value":0.58799483,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"242","issue":"10","first_page":"2022","last_page":"2032"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.3483999967575073,"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":0.3483999967575073,"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/T10413","display_name":"High-pressure geophysics and materials","score":0.09830000251531601,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.07360000163316727,"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/mg2si","display_name":"Mg2Si","score":0.9350000023841858},{"id":"https://openalex.org/keywords/magnesium-germanide","display_name":"Mg2Ge","score":1.0},{"id":"https://openalex.org/keywords/mg2sn","display_name":"Mg2Sn","score":1.0},{"id":"https://openalex.org/keywords/structural-properties","display_name":"structural properties","score":0.6570000052452087},{"id":"https://openalex.org/keywords/band-structure","display_name":"electronic band structure","score":0.9610000252723694},{"id":"https://openalex.org/keywords/density-of-states","display_name":"density of states","score":0.9769999980926514},{"id":"https://openalex.org/keywords/electronic-charge-density","display_name":"electronic charge density","score":0.8080000281333923},{"id":"https://openalex.org/keywords/optical-properties","display_name":"optical properties","score":0.9210000038146973},{"id":"https://openalex.org/keywords/indirect-band-gap","display_name":"indirect band gap","score":0.9279999732971191},{"id":"https://openalex.org/keywords/equilibrium-volume","display_name":"equilibrium volume","score":0.6330000162124634}],"concepts":[{"id":"https://openalex.org/C40308292","wikidata":"https://www.wikidata.org/wiki/Q122518","display_name":"Plane wave","level":2,"score":0.7025866508483887},{"id":"https://openalex.org/C9249130","wikidata":"https://www.wikidata.org/wiki/Q898241","display_name":"Local-density approximation","level":3,"score":0.572677493095398},{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.5517221093177795},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.5454687476158142},{"id":"https://openalex.org/C108225325","wikidata":"https://www.wikidata.org/wiki/Q11456","display_name":"Semiconductor","level":2,"score":0.497440367937088},{"id":"https://openalex.org/C3020065929","wikidata":"https://www.wikidata.org/wiki/Q11379","display_name":"Total energy","level":3,"score":0.46152275800704956},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4605094790458679},{"id":"https://openalex.org/C125469278","wikidata":"https://www.wikidata.org/wiki/Q806380","display_name":"Electronic band structure","level":2,"score":0.4469338357448578},{"id":"https://openalex.org/C53964469","wikidata":"https://www.wikidata.org/wiki/Q230895","display_name":"Density of states","level":2,"score":0.4410484731197357},{"id":"https://openalex.org/C150708132","wikidata":"https://www.wikidata.org/wiki/Q744771","display_name":"Charge density","level":2,"score":0.440470427274704},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.43429237604141235},{"id":"https://openalex.org/C17825722","wikidata":"https://www.wikidata.org/wiki/Q17285","display_name":"Plane (geometry)","level":2,"score":0.42893359065055847},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.4263843595981598},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.404060959815979},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.32717710733413696},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.19298985600471497},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.1776289939880371},{"id":"https://openalex.org/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.16361528635025024},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.16291216015815735},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.11089104413986206},{"id":"https://openalex.org/C542102704","wikidata":"https://www.wikidata.org/wiki/Q183257","display_name":"Psychotherapist","level":1,"score":0.0},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C107551265","wikidata":"https://www.wikidata.org/wiki/Q1458245","display_name":"Displacement (psychology)","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/pssb.200540063","doi":"https://doi.org/10.1002/pssb.200540063","is_oa":false,"landing_page_url":"https://doi.org/10.1002/pssb.200540063","pdf_url":null,"source":{"id":"https://openalex.org/S71689831","display_name":"physica status solidi (b)","issn_l":"0370-1972","issn":["0370-1972","1521-3951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","poland-70","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"physica status solidi (b)","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":25,"referenced_works":["https://openalex.org/W285749399","https://openalex.org/W1505038139","https://openalex.org/W1607286065","https://openalex.org/W1969121792","https://openalex.org/W1987349049","https://openalex.org/W1989383439","https://openalex.org/W2012784164","https://openalex.org/W2024721227","https://openalex.org/W2025838043","https://openalex.org/W2026003625","https://openalex.org/W2030394113","https://openalex.org/W2032155650","https://openalex.org/W2036113194","https://openalex.org/W2038581825","https://openalex.org/W2041634300","https://openalex.org/W2043284050","https://openalex.org/W2044240073","https://openalex.org/W2049079467","https://openalex.org/W2052597426","https://openalex.org/W2063748357","https://openalex.org/W2074350820","https://openalex.org/W2082909166","https://openalex.org/W2088925839","https://openalex.org/W2230728100","https://openalex.org/W2316444707"],"related_works":["https://openalex.org/W2074350820","https://openalex.org/W1998406022","https://openalex.org/W830259894","https://openalex.org/W2155220358","https://openalex.org/W4280565738","https://openalex.org/W1989308130","https://openalex.org/W4380876664","https://openalex.org/W1993559205","https://openalex.org/W4385766049","https://openalex.org/W2752390557"],"abstract_inverted_index":{"Abstract":[0],"The":[1,43,54,83],"structural,":[2],"electronic":[3,68,78],"and":[4,77,88],"optical":[5,84],"properties":[6,69,85],"of":[7,75],"the":[8,21,32,35,51,64],"antifluorite":[9],"semiconductors":[10],"Mg2X":[11],"(X":[12],"=":[13],"Si,":[14],"Ge,":[15],"Sn)":[16],"have":[17],"been":[18,41],"studied":[19],"using":[20],"full":[22],"potential":[23],"linearized":[24],"augmented":[25],"plane":[26],"wave":[27],"(FPLAPW)":[28],"method.":[29],"For":[30],"treating":[31],"exchange\u2010correlation":[33],"term,":[34],"local":[36],"density":[37,74],"approximation":[38],"(LDA)":[39],"has":[40],"chosen.":[42],"total":[44],"energy":[45,55],"approach":[46],"is":[47,57],"used":[48],"to":[49,59],"determine":[50],"equilibrium":[52],"volume.":[53],"gap":[56],"found":[58],"be":[60],"indirect":[61],"for":[62,67],"all":[63],"compounds.":[65],"Results":[66],"such":[70],"as":[71],"band":[72],"structures,":[73],"states":[76],"charge":[79],"densities":[80],"are":[81,86],"presented.":[82],"derived":[87],"interpreted.":[89],"(\u00a9":[90],"2005":[91],"WILEY\u2010VCH":[92],"Verlag":[93],"GmbH":[94],"&":[95],"Co.":[96],"KGaA,":[97],"Weinheim)":[98]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":3},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":1},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":2}],"updated_date":"2026-10-30T12:39:25.321706","created_date":"2016-06-24T00:00:00"}