Structural Modulation and Charge Distribution in the Spin-Ladder Ca_<13.6>Sr_<0.4>Cu_<24+y>O_<41+z>
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概要
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In order to find the raaost stable distribtrtion of' hole carriers, the bond-valence-sunu (BVS)and the electrostatic eneruv for a comtcosite crvstal Ca?a.c;Sro.vCtnx?+wO,t?+. (v = -0.017 andz = -0.035) were calculated LlSlIlg umodtrlated strtzcture d?tt?t at ataabieuat pressure and 100111temperature. The BVS calculation strggests tlaat at lettst fotmr ltoles jcer naolecule stay in the 1-Dchain. The lowest lVIadelung energy W2LS given frouta a hole distribution in which all of' the self'doped holes occtrpy the sites in the l-D ch;tin. However, transfer of' one hole to the l;rdder jcerunolectrle costs only abottt O.7eV/mol, Considering experiuaaentatl trncertairxties in the strtrctttr?tlparauneters or contribution of other ternas stmch as kinetic energy to the total energy, it is innpliedthat a snaall ntnrnber of' holes can be tr?nnsf'erred into the ladder. In the l-D chain, the luoletend to be localized in every other copper site or' its ad.jacent oxygen sites by the structtrraltnodtrlation reflecting the Coulonab interaction between thena.
- 社団法人日本物理学会の論文
- 1998-09-15
著者
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Isobe Masaaki
National Institute For Materials Science (nims)
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TAKAYAMA-MUROMACHI Eiji
National Institute for Research in Inorganic Materials
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Takayama-muromachi Eiji
National Institute For Materials Science (nims)
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Takayama Muromachi
National Institute For Materials Science (nims)
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