{"id":"https://openalex.org/W2089873207","doi":"https://doi.org/10.1103/physrevb.14.2613","title":"Mixed approach of linear-combination-of-atomic-orbitals and orthogonalized-plane-wave methods to the band-structure calculation of alkali-halide crystals","display_name":"Mixed approach of linear-combination-of-atomic-orbitals and orthogonalized-plane-wave methods to the band-structure calculation of alkali-halide crystals","publication_year":1976,"publication_date":"1976-09-15","ids":{"openalex":"https://openalex.org/W2089873207","doi":"https://doi.org/10.1103/physrevb.14.2613","mag":"2089873207"},"language":"en","primary_location":{"id":"doi:10.1103/physrevb.14.2613","doi":"https://doi.org/10.1103/physrevb.14.2613","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.14.2613","pdf_url":null,"source":{"id":"https://openalex.org/S4210208989","display_name":"Physical review. B, Solid state","issn_l":"0556-2805","issn":["0556-2805"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","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/A5103773354","display_name":"S.M. Mujibur Rahman","orcid":"https://orcid.org/0000-0002-6287-6273","observed_orcids":["https://orcid.org/0000-0002-6287-6273"]},"institutions":[{"id":"https://openalex.org/I205746353","display_name":"University of Dhaka","ror":"https://ror.org/05wv2vq37","country_code":"BD","type":"education","lineage":["https://openalex.org/I205746353"]}],"countries":["BD"],"is_corresponding":false,"raw_author_name":"S. M. Mujibur Rahman","raw_affiliation_strings":["Department of Physics, University of Dacca, Dacca-2, Bangladesh"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, University of Dacca, Dacca-2, Bangladesh","institution_ids":["https://openalex.org/I205746353"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000730509","display_name":"A. M. Harun-ar Rashid","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I205746353","display_name":"University of Dhaka","ror":"https://ror.org/05wv2vq37","country_code":"BD","type":"education","lineage":["https://openalex.org/I205746353"]}],"countries":["BD"],"is_corresponding":false,"raw_author_name":"A. M. Harun Ar Rashid","raw_affiliation_strings":["Department of Physics, University of Dacca, Dacca-2, Bangladesh"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, University of Dacca, Dacca-2, Bangladesh","institution_ids":["https://openalex.org/I205746353"]}]},{"author_position":"last","author":{"id":null,"display_name":"S. M. M. R. Chowdhury","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I205746353","display_name":"University of Dhaka","ror":"https://ror.org/05wv2vq37","country_code":"BD","type":"education","lineage":["https://openalex.org/I205746353"]}],"countries":["BD"],"is_corresponding":false,"raw_author_name":"S. M. M. R. Chowdhury","raw_affiliation_strings":["Department of Physics, University of Dacca, Dacca-2, Bangladesh"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, University of Dacca, Dacca-2, Bangladesh","institution_ids":["https://openalex.org/I205746353"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I205746353"],"apc_list":null,"apc_paid":null,"fwci":0.2923,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.55369268,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"14","issue":"6","first_page":"2613","last_page":"2624"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9520999789237976,"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":0.9520999789237976,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.006300000008195639,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.0044999998062849045,"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/alkali-halide-crystals","display_name":"alkali halide crystals","score":0.8460000157356262},{"id":"https://openalex.org/keywords/lithium-chloride","display_name":"lithium chloride","score":0.7910000085830688},{"id":"https://openalex.org/keywords/sodium-chloride","display_name":"sodium chloride","score":1.0},{"id":"https://openalex.org/keywords/potassium-chloride","display_name":"potassium chloride","score":1.0},{"id":"https://openalex.org/keywords/band-structure","display_name":"electronic band structure","score":0.7760000228881836},{"id":"https://openalex.org/keywords/lcao-method","display_name":"LCAO method","score":0.621999979019165},{"id":"https://openalex.org/keywords/orthogonalized-plane-waves","display_name":"orthogonalized plane waves","score":0.8629999756813049},{"id":"https://openalex.org/keywords/valence-band","display_name":"valence band","score":0.6549999713897705},{"id":"https://openalex.org/keywords/conduction-band","display_name":"conduction band","score":0.9940000176429749},{"id":"https://openalex.org/keywords/band-gap","display_name":"band gap","score":0.8420000076293945},{"id":"https://openalex.org/keywords/bandwidth","display_name":"bandwidth","score":0.5410000085830688},{"id":"https://openalex.org/keywords/crystal-orbitals","display_name":"crystal orbitals","score":0.652999997138977}],"concepts":[{"id":"https://openalex.org/C53848692","wikidata":"https://www.wikidata.org/wiki/Q900666","display_name":"Linear combination of atomic orbitals","level":4,"score":0.7676244974136353},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.6071098446846008},{"id":"https://openalex.org/C125469278","wikidata":"https://www.wikidata.org/wiki/Q806380","display_name":"Electronic band structure","level":2,"score":0.5445029139518738},{"id":"https://openalex.org/C40308292","wikidata":"https://www.wikidata.org/wiki/Q122518","display_name":"Plane wave","level":2,"score":0.5028888583183289},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.46930956840515137},{"id":"https://openalex.org/C198091228","wikidata":"https://www.wikidata.org/wiki/Q19557","display_name":"Alkali metal","level":2,"score":0.4500482678413391},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.44224148988723755},{"id":"https://openalex.org/C168900304","wikidata":"https://www.wikidata.org/wiki/Q171407","display_name":"Valence (chemistry)","level":2,"score":0.42990708351135254},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.41860127449035645},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.36851978302001953},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.364555299282074},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3000844120979309},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.28941309452056885},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.24097198247909546},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.19812673330307007},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.08283048868179321}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1103/physrevb.14.2613","doi":"https://doi.org/10.1103/physrevb.14.2613","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.14.2613","pdf_url":null,"source":{"id":"https://openalex.org/S4210208989","display_name":"Physical review. B, Solid state","issn_l":"0556-2805","issn":["0556-2805"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","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":41,"referenced_works":["https://openalex.org/W13466706","https://openalex.org/W145744056","https://openalex.org/W1506158379","https://openalex.org/W1600411243","https://openalex.org/W1969604323","https://openalex.org/W1973112715","https://openalex.org/W1994131339","https://openalex.org/W1997305527","https://openalex.org/W2000371927","https://openalex.org/W2001633474","https://openalex.org/W2004974612","https://openalex.org/W2005426351","https://openalex.org/W2006742048","https://openalex.org/W2008330783","https://openalex.org/W2009184898","https://openalex.org/W2010544110","https://openalex.org/W2012507246","https://openalex.org/W2017610267","https://openalex.org/W2019532176","https://openalex.org/W2022323557","https://openalex.org/W2029083952","https://openalex.org/W2033827318","https://openalex.org/W2036266248","https://openalex.org/W2043764926","https://openalex.org/W2045321807","https://openalex.org/W2049119294","https://openalex.org/W2075019819","https://openalex.org/W2075966481","https://openalex.org/W2077605929","https://openalex.org/W2081149805","https://openalex.org/W2083901668","https://openalex.org/W2088247477","https://openalex.org/W2089851999","https://openalex.org/W2094164496","https://openalex.org/W2094669998","https://openalex.org/W2117781956","https://openalex.org/W2155393107","https://openalex.org/W2165015531","https://openalex.org/W2169712799","https://openalex.org/W2579218780","https://openalex.org/W4210981797"],"related_works":["https://openalex.org/W2077605929","https://openalex.org/W1506158379","https://openalex.org/W2482464059","https://openalex.org/W3177502722","https://openalex.org/W3048756239","https://openalex.org/W2043836118","https://openalex.org/W2141074157","https://openalex.org/W2046460081","https://openalex.org/W2017914242","https://openalex.org/W2157023215"],"abstract_inverted_index":{"The":[0,32,56,95],"energy-band":[1],"structure":[2],"of":[3,18,48,58,61,63,77,79],"lithium":[4],"chloride,":[5,7],"sodium":[6],"and":[8,25,38,52,91,102],"potassium":[9],"chloride":[10],"has":[11,40],"been":[12,41],"calculated":[13,96],"following":[14],"a":[15],"mixed":[16],"approach":[17],"linear-combination-of-atomic-orbitals":[19],"method":[20,27],"for":[21,28],"the":[22,29,45,49,53,59,67,74,81,84,103],"valence":[23],"bands":[24],"orthogonalized-plane-wave":[26],"conduction":[30],"bands.":[31],"interpolation":[33],"scheme":[34],"developed":[35],"by":[36],"Slater":[37],"Koster":[39],"used":[42],"to":[43,66],"calculate":[44],"matrix":[46],"elements":[47],"energy":[50],"operator":[51],"overlap":[54],"integrals.":[55],"influence":[57],"mode":[60,76],"admixture":[62,78],"wave":[64],"functions":[65],"crystal":[68],"orbitals":[69],"is":[70],"extensively":[71],"studied.":[72],"For":[73],"different":[75],"states,":[80],"variations":[82],"in":[83],"band":[85,88],"parameters,":[86],"viz.":[87],"gaps,":[89],"widths,":[90],"locations,":[92],"are":[93,98],"noted.":[94],"values":[97],"compared":[99],"with":[100],"experiments":[101],"previous":[104],"theoretical":[105],"results.":[106]},"counts_by_year":[],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2016-06-24T00:00:00"}