Renormalization of the quasiparticle hopping integrals by spin interactions in layered copper oxides

Abstract

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 wavefunction-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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Cited by in corpus (6)

• Ground state of doped cuprates from first principles quantum Monte Carlo calculations
• Fermiology of Cuprates from First Principles: From Small Pockets to the Luttinger Fermi surface
• Ab initio wavefunction based methods for excited states in solids: correlation corrections to the band structure of ionic oxides
• Quasiparticle bands in cuprates by quantum chemical methods: towards an ab initio description of strong electron correlations
• Nearly compensated exchange in the dimer compound callaghanite Cu${}_2$Mg${}_2$(CO${}_3$)(OH)${}_6$$\cdot$2H${}_2$O
• Possible propagation of the Zhang-Rice singlet as a probable Cooper channel in the $Cu{O}_2$ planes