{"title":"On the Mott-Hubbard Band in La2CuO4","authors":"M. Kataoka, M. Ikebe","doi":"10.1143/PTPS.101.381","DOIUrl":null,"url":null,"abstract":"The Mott-Hubbard (MH) band in the charge-transfer type insulator LazCuO. is inves· tigated theoretically. The two cases in each of which either 3dx'-y' or 3daz'-r' orbit on the Cu site (with the z axis perpendicular to the CuOz plane) forms the MH-band are examined by applying Hubbard's approximation to these orbits. The relevant 2P orbits on the ligand 0 sites and a d orbit free from MH splitting are taken into account with the use of the Hartree-Fock approximation. The calculated result shows that the daz'-r' orbit can cause the MH band occupied by about one d-hole, while it is very difficult for the dx'-Y' orbit to form a MH band lying above the top valence band.","PeriodicalId":20614,"journal":{"name":"Progress of Theoretical Physics Supplement","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2013-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Progress of Theoretical Physics Supplement","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1143/PTPS.101.381","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
The Mott-Hubbard (MH) band in the charge-transfer type insulator LazCuO. is inves· tigated theoretically. The two cases in each of which either 3dx'-y' or 3daz'-r' orbit on the Cu site (with the z axis perpendicular to the CuOz plane) forms the MH-band are examined by applying Hubbard's approximation to these orbits. The relevant 2P orbits on the ligand 0 sites and a d orbit free from MH splitting are taken into account with the use of the Hartree-Fock approximation. The calculated result shows that the daz'-r' orbit can cause the MH band occupied by about one d-hole, while it is very difficult for the dx'-Y' orbit to form a MH band lying above the top valence band.
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