Orbital-selective Mott phases of a one-dimensional three-orbital Hubbard model studied using computational techniques

Abstract

A recently introduced one-dimensional three-orbital Hubbard model displays orbital-selective Mott phases with exotic spin arrangements such as spin block states [J. Rincón {\em et al.}, Phys. Rev. Lett. \textbf{112}, 106405 (2014)]. In this publication we show that the Constrained-Path Quantum Monte Carlo (CPQMC) technique can accurately reproduce the phase diagram of this multiorbital one-dimensional model, paving the way to future CPQMC studies in systems with more challenging geometries, such as ladders and planes. The success of this approach relies on using the Hartree-Fock technique to prepare the trial states needed in CPQMC. We also study a simplified version of the model where the pair-hopping term is neglected and the Hund coupling is restricted to its Ising component. The corresponding phase diagrams are shown to be only mildly affected by the absence of these technically difficult-to-implement terms. This is confirmed by additional Density Matrix Renormalization Group and Determinant Quantum Monte Carlo calculations carried out for the same simplified model, with the latter displaying only mild Fermion sign problems. We conclude that these methods are able to capture quantitatively the rich physics of the several orbital-selective Mott phases (OSMP) displayed by this model, thus enabling computational studies of the OSMP regime in higher dimensions, beyond static or dynamic mean field approximations.

13 pages, 14 figures

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Cited by in corpus (8)

• Orbital-selective Mott phase in multiorbital models for iron pnictides and chalcogenides
• Non-local correlations in the orbital selective Mott phase of a one dimensional multi-orbital Hubbard model
• Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension
• Fingerprints of spin-orbital polarons and of their disorder in the photoemission spectra of doped Mott insulators with orbital degeneracy
• Phase competition in a one-dimensional three-orbital Hubbard-Holstein model
• Novel Block Excitonic Condensate at $n=3.5$ in a Spin-Orbit Coupled $t_{2g}$ Multiorbital Hubbard Model
• Pairing Symmetry Crossover from $d$-wave to $s_{\pm }$-wave in a Bilayer Nickelate Driven by Hund's Coupling and Crystal Field Splitting
• Interplay between nematic fluctuation and superconductivity in the two-orbital Hubbard model: A quantum Monte Carlo study