Ground state of doped cuprates from first principles quantum Monte Carlo calculations

Abstract

The author reports on new high-fidelity simulations of charge carriers in the high-T${}_c$ cuprate materials using quantum Monte Carlo techniques applied to the first principles Hamiltonian. With this high accuracy technique, the doped ground state is found to be a spin polaron, in which charge is localized through a strong interaction with the spin. This spin polaron has calculated properties largely similar to the phenomenology of the cuprates, and may be the object which forms the Fermi surface and charge inhomogeneity in these materials. The spin polaron has some unique features that should be visible in X-ray, EELS, and neutron experiments. The results contained in this paper comprise an accurate first principles derived paradigm from which to study superconductivity in the cuprates.

References in corpus (8)

• Quantum oscillations and the Fermi surface in an underdoped high-Tc superconductor
• Charge density wave origin of cuprate checkerboard visualized by scanning tunneling microscopy
• Energy gaps in high-transition temperature cuprate superconductors
• Beyond the locality approximation in the standard diffusion Monte Carlo method
• Electron-lattice interaction and its impact on high Tc superconductivity
• High Tc superconductivity at the interface between the CaCuO2 and SrTiO3 insulating oxides
• Through a Lattice Darkly -- Shedding Light on Electron-Phonon Coupling in the High T${}_c$ Cuprates
• Renormalization of the quasiparticle hopping integrals by spin interactions in layered copper oxides

Cited by in corpus (20)

• Simulation and understanding of quantum crystals
• Landscape of competing stripe and magnetic phases in cuprates
• Phase Stability of TiO${}_2$ Polymorphs from Diffusion Quantum Monte Carlo
• Discovering correlated fermions using quantum Monte Carlo
• Incommensurate phonon anomaly and the nature of charge density waves in cuprates
• Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo
• Diffusion quantum Monte Carlo calculations of SrFeO${}_3$ and LaFeO${}_3$
• Competing collinear magnetic structures in superconducting FeSe by first principles quantum Monte Carlo calculations
• Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti${}_4$O${}_7$ Magnéli phase
• Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo
• Bias Cancellation in One-Determinant Fixed-Node Diffusion Monte Carlo: Insights from Fermionic Occupation Numbers
• Resonant inelastic X-ray scattering study of spin-wave excitations in the cuprate parent compound Ca${}_2$CuO${}_2$Cl${}_2$
• Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
• Prediction for the singlet-triplet excitation energy for the spinel MgTi${}_2$O${}_4$ using first-principles diffusion Monte Carlo
• The importance of sigma bonding electrons for the accurate description of electron correlation in graphene
• Phonon anomalies with doping in superconducting oxychlorides Ca2-xCuO2Cl2
• Equation of state of atomic solid hydrogen by stochastic many-body wave function methods
• Identifying materials with charge-spin physics using charge-spin susceptibility computed from first principles
• Using Local Operator Fluctuations to Identify Wave Function Improvements
• Effective spin-orbit models using correlated first-principles wave functions