期刊
PHYSICAL REVIEW B
卷 75, 期 17, 页码 -出版社
AMERICAN PHYSICAL SOC
DOI: 10.1103/PhysRevB.75.174505
关键词
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Holes doped within the square CuO2 network specific to the cuprate superconducting materials have oxygen 2p character. We investigate the basic properties of such oxygen holes by wave-function-based quantum chemical calculations on large embedded clusters. We find that a 2p hole induces ferromagnetic correlations among the nearest-neighbor Cu 3d spins. When moving through the antiferromagnetic background, the hole must bring along this spin-polarization cloud at nearby Cu sites, which gives rise to a substantial reduction of the effective hopping parameters. Such interactions can explain the relatively low values inferred for the effective hoppings by fitting the angle-resolved photoemission data. The effect of the background antiferromagnetic couplings of renormalizing the effective nearest-neighbor hopping is also confirmed by density-matrix renormalization-group model-Hamiltonian calculations for chains and ladders of CuO4 plaquettes.
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