{"id":"https://openalex.org/W266972144","doi":"https://doi.org/10.1103/physrevb.53.3731","title":"Theoretical investigation of the electronic structure of LaCo O3 byab initiomolecular-orbital calculations","display_name":"Theoretical investigation of the electronic structure of LaCo O3 byab initiomolecular-orbital calculations","publication_year":1996,"publication_date":"1996-02-15","ids":{"openalex":"https://openalex.org/W266972144","doi":"https://doi.org/10.1103/physrevb.53.3731","mag":"266972144","pmid":"https://pubmed.ncbi.nlm.nih.gov/9983923"},"language":"lv","primary_location":{"id":"doi:10.1103/physrevb.53.3731","doi":"https://doi.org/10.1103/physrevb.53.3731","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.53.3731","pdf_url":null,"source":{"id":"https://openalex.org/S4210174675","display_name":"Physical review. B, Condensed matter","issn_l":"0163-1829","issn":["0163-1829","1095-3795"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","ki-jl-2"],"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","pubmed"],"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/A5008813074","display_name":"Hidekazu Takahashi","orcid":"https://orcid.org/0000-0002-4951-1253","observed_orcids":["https://orcid.org/0000-0002-4951-1253"]},"institutions":[{"id":"https://openalex.org/I4210110524","display_name":"Nissan (Japan)","ror":"https://ror.org/01nks1c62","country_code":"JP","type":"company","lineage":["https://openalex.org/I4210110524"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Hidekazu Takahashi","raw_affiliation_strings":["Nissan Research Center, Nissan Motor Company, Ltd., 1, Natsushima-cho, Yokosuka 237, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Nissan Research Center, Nissan Motor Company, Ltd., 1, Natsushima-cho, Yokosuka 237, Japan","institution_ids":["https://openalex.org/I4210110524"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051585222","display_name":"Fumio Munakata","orcid":"https://orcid.org/0000-0001-9548-4017","observed_orcids":["https://orcid.org/0000-0001-9548-4017"]},"institutions":[{"id":"https://openalex.org/I4210110524","display_name":"Nissan (Japan)","ror":"https://ror.org/01nks1c62","country_code":"JP","type":"company","lineage":["https://openalex.org/I4210110524"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Fumio Munakata","raw_affiliation_strings":["Nissan Research Center, Nissan Motor Company, Ltd., 1, Natsushima-cho, Yokosuka 237, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Nissan Research Center, Nissan Motor Company, Ltd., 1, Natsushima-cho, Yokosuka 237, Japan","institution_ids":["https://openalex.org/I4210110524"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5111727431","display_name":"Mitsugu Yamanaka","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210110524","display_name":"Nissan (Japan)","ror":"https://ror.org/01nks1c62","country_code":"JP","type":"company","lineage":["https://openalex.org/I4210110524"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Mitsugu Yamanaka","raw_affiliation_strings":["Nissan Research Center, Nissan Motor Company, Ltd., 1, Natsushima-cho, Yokosuka 237, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Nissan Research Center, Nissan Motor Company, Ltd., 1, Natsushima-cho, Yokosuka 237, Japan","institution_ids":["https://openalex.org/I4210110524"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I4210110524"],"apc_list":null,"apc_paid":null,"fwci":3.2862,"has_fulltext":false,"cited_by_count":40,"citation_normalized_percentile":{"value":0.92854921,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":87,"max":93},"biblio":{"volume":"53","issue":"7","first_page":"3731","last_page":"3740"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10607","display_name":"Magnetic and transport properties of perovskites and related materials","score":0.9897000193595886,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10607","display_name":"Magnetic and transport properties of perovskites and related materials","score":0.9897000193595886,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"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/T10037","display_name":"Physics of Superconductivity and Magnetism","score":0.0071000000461936,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"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/T12588","display_name":"Electronic and Structural Properties of Oxides","score":0.0008999999845400453,"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/lacoo3","display_name":"LaCoO3","score":0.9990000128746033},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"electronic structure","score":0.949999988079071},{"id":"https://openalex.org/keywords/cobalt-oxide","display_name":"cobalt oxide","score":0.5249999761581421},{"id":"https://openalex.org/keywords/charge-transfer-insulator","display_name":"charge-transfer insulator","score":0.6159999966621399},{"id":"https://openalex.org/keywords/spin-crossover","display_name":"spin crossover","score":0.7329999804496765},{"id":"https://openalex.org/keywords/metal-insulator-transition","display_name":"metal-insulator transition","score":0.8669999837875366},{"id":"https://openalex.org/keywords/co-o-bond-length","display_name":"Co-O bond length","score":0.6110000014305115},{"id":"https://openalex.org/keywords/o-2p-band","display_name":"O 2p band","score":0.9369999766349792},{"id":"https://openalex.org/keywords/covalency","display_name":"covalency","score":0.7369999885559082},{"id":"https://openalex.org/keywords/ionicity","display_name":"ionicity","score":0.7689999938011169},{"id":"https://openalex.org/keywords/cluster-model","display_name":"cluster model","score":0.4129999876022339},{"id":"https://openalex.org/keywords/high-spin-states","display_name":"high-spin states","score":0.45399999618530273},{"id":"https://openalex.org/keywords/low-spin-state","display_name":"low-spin state","score":0.9110000133514404}],"concepts":[{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.5607065558433533},{"id":"https://openalex.org/C40636707","wikidata":"https://www.wikidata.org/wiki/Q13633683","display_name":"Fermi level","level":3,"score":0.5020432472229004},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.5003471374511719},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.4876455068588257},{"id":"https://openalex.org/C69523127","wikidata":"https://www.wikidata.org/wiki/Q4480008","display_name":"Ground state","level":2,"score":0.4646233022212982},{"id":"https://openalex.org/C113630233","wikidata":"https://www.wikidata.org/wiki/Q7879841","display_name":"Hartree\u2013Fock method","level":2,"score":0.4446147084236145},{"id":"https://openalex.org/C125469278","wikidata":"https://www.wikidata.org/wiki/Q806380","display_name":"Electronic band structure","level":2,"score":0.4213169813156128},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.35759711265563965},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.31989794969558716},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.2556435465812683},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.18721738457679749},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.18263697624206543}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1103/physrevb.53.3731","doi":"https://doi.org/10.1103/physrevb.53.3731","is_oa":false,"landing_page_url":"https://doi.org/10.1103/physrevb.53.3731","pdf_url":null,"source":{"id":"https://openalex.org/S4210174675","display_name":"Physical review. B, Condensed matter","issn_l":"0163-1829","issn":["0163-1829","1095-3795"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","ki-jl-2"],"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"},{"id":"pmid:9983923","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/9983923","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical review. B, Condensed matter","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":26,"referenced_works":["https://openalex.org/W97187038","https://openalex.org/W1485300768","https://openalex.org/W1944678379","https://openalex.org/W1963500645","https://openalex.org/W1964734263","https://openalex.org/W1965500612","https://openalex.org/W1966156734","https://openalex.org/W1972068641","https://openalex.org/W1973931496","https://openalex.org/W1983414545","https://openalex.org/W1987025945","https://openalex.org/W1992888533","https://openalex.org/W1994320789","https://openalex.org/W2002020424","https://openalex.org/W2033599281","https://openalex.org/W2038110622","https://openalex.org/W2052719844","https://openalex.org/W2053984751","https://openalex.org/W2055491768","https://openalex.org/W2081608226","https://openalex.org/W2083822907","https://openalex.org/W2087672863","https://openalex.org/W2089020064","https://openalex.org/W2090462094","https://openalex.org/W2145077970","https://openalex.org/W2146061884"],"related_works":["https://openalex.org/W2079688112","https://openalex.org/W4394664470","https://openalex.org/W2914857367","https://openalex.org/W2052719844","https://openalex.org/W2107842898","https://openalex.org/W3029537344","https://openalex.org/W2071917176","https://openalex.org/W2170114067","https://openalex.org/W2038489327","https://openalex.org/W2090462094"],"abstract_inverted_index":{"Electronic":[0],"structures":[1,141],"of":[2,56,61,98,155,186,205,225,233,246],"LaCo${\\mathrm{O}}_{3}$":[3,62,78,187],"near":[4],"the":[5,16,20,25,44,48,53,57,64,83,88,99,105,109,113,120,130,139,144,156,160,165,172,180,189,197,202,206,223,231,244,263],"Fermi":[6,106,121],"level":[7],"were":[8],"investigated":[9],"from":[10,143],"ab":[11],"initio":[12],"molecular-orbital":[13],"calculations":[14],"using":[15],"restricted":[17],"Hartree-Fock":[18,22],"method,":[19,23,29],"unrestricted":[21],"and":[24,30,37,108,112,137,150,164,210,215,228,230],"fourth-order":[26],"Moller-Plesset":[27],"perturbation":[28],"with":[31,82,129,138,250],"basis":[32],"sets":[33],"appropriate":[34],"for":[35],"cobalt":[36],"oxygen":[38],"atoms":[39],"in":[40,126,171,179,188,196],"order":[41],"to":[42,201,243],"reveal":[43],"electronic":[45,140],"structures.":[46],"In":[47],"present":[49],"analysis,":[50],"we":[51],"used":[52],"cluster":[54],"composed":[55],"finite":[58],"unit":[59],"cells":[60],"containing":[63],"${[\\mathrm{C}\\mathrm{o}\\ensuremath{-}{\\mathrm{O}}_{6}]}^{9\\ensuremath{-}}$":[65],"cluster.":[66],"The":[67,153,184,236,254],"obtained":[68,133],"results":[69,124,132],"are":[70,118,125,175],"summarized":[71],"as":[72],"follows:":[73],"(1)":[74],"At":[75],"low":[76],"temperatures,":[77],"is":[79,103,192,218,262],"an":[80],"insulator":[81],"band":[84,157],"structures,":[85],"so":[86],"that":[87,195,257],"upper":[89],"Co":[90,115,209],"$3d$":[91,116],"band,":[92],"which":[93],"contains":[94],"a":[95,219],"small":[96],"contribution":[97,204],"O":[100,110,211],"$2p$":[101,111],"orbital,":[102],"above":[104],"level,":[107],"lower":[114],"bands":[117],"below":[119],"level.":[122],"These":[123],"good":[127],"agreement":[128],"experimental":[131],"by":[134,148],"photo-electron":[135],"spectroscopy":[136],"derived":[142],"charge-transfer":[145,161],"model":[146],"proposed":[147],"Sawatzky":[149],"Allen.":[151],"(2)":[152,214],"magnitudes":[154,224],"gap":[158],"${\\ensuremath{\\Delta}}^{\\ensuremath{'}}$,":[159,226],"energy":[162,169],"$\\ensuremath{\\Delta}$,":[163,227],"$d\\ensuremath{-}d$":[166],"Coulomb":[167],"interaction":[168],"$U$":[170,229],"high-spin":[173,198],"state":[174,191,199,238],"larger":[176,193],"than":[177,194],"those":[178],"low-spin":[181,190],"state.":[182],"(3)":[183],"covalency":[185],"due":[200,242],"main":[203],"hybridization":[207],"between":[208,222],"orbitals.":[212],"From":[213],"(3),":[216],"there":[217],"positive":[220],"correlation":[221],"ionicity":[232],"LaCo${\\mathrm{O}}_{3}$.":[234],"(4)":[235],"spin":[237],"transition":[239,256],"occurs":[240],"mainly":[241],"variation":[245],"Co-O":[247],"bond":[248],"length":[249],"increasing":[251],"temperature.":[252],"(5)":[253],"metal-insulator":[255],"appears":[258],"at":[259],"high":[260],"temperatures":[261],"charge-transfer-type":[264],"transition.":[265]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":1}],"updated_date":"2026-08-21T09:56:20.448147","created_date":"2016-06-24T00:00:00"}