Local electronic structure and magnetism of 3d transition-metal impurities (Cr, Mn, Fe, Co, and Ni) in La2-xSrxCuO4.
作者： H. Chen , J. Callaway
关键词:
摘要: Local-density-functional calculations have been performed to study the electronic structure and magnetism of 3d transition-metal ions (Cr, Mn, Fe, Co, Ni) substituting for Cu ion in La{sub 2{minus}{ital x}}Sr{sub {ital x}}CuO{sub 4}. These systems are simulated by small clusters which surrounded over 5000 point charges. It is found that all possess local magnetic moments. Through a systematic comparison we find Cu-O system has smallest p}-{ital d} separation largest hybridization. The moment, can be reduced zero hole doping. We also removing an electron from these further increases crystal-field splittings oxide remain nearly constant at about 0.1 Ry, while Jahn-Teller vary considerably, depending on manner single-particle levels filled. Hyperfine fields calculated Fe both trivalent divalent states. compared with available experimental measurements.
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