The effect of electron correlation on the electronic structure and spin-lattice coupling of the high-T${}_c$ cuprates: quantum Monte Carlo calculations

Abstract

Electron correlation effects are particularly strong in the high temperature superconducting materials. Devising an accurate description of these materials has long been a challenge, with these strong correlation effects historically being considered impossible or impractical to simulate computationally. Using quantum Monte Carlo techniques, we have explicitly simulated electron correlations in several cuprate materials from first principles. These simulations accurately reproduce many important physical quantities about these materials, including the interaction-induced gap and the superexchange coupling between copper spins, with no additional parameters beyond fundamental constants. We further investigate the dimensionless spin-lattice coupling parameter in the parent materials, showing that it varies dramatically between 0.1 and 1.0 depending on the interlayer. This result indicates that the lattice and magnetic degrees of freedom are not independent in these systems, which may have ramifications for the origin of superconductivity.

References in corpus (9)

• Beyond the locality approximation in the standard diffusion Monte Carlo method
• Disentangling the electronic and phononic glue in a high-Tc superconductor
• Interplay between electron-phonon and Coulomb interactions in cuprates
• Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: the benchmarking case of Ca${}_2$CuO${}_3$
• Photoemission kinks and phonons in cuprates
• Energetics and Dipole Moment of Transition Metal Monoxides by Quantum Monte Carlo
• Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals
• Transition metal oxides using quantum Monte Carlo
• Quantum and thermal ionic motion, oxygen isotope effect, and superexchange distribution in La${}_2$CuO${}_4$

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