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arXiv:cond-mat/0405503 · Physical Review B

Numerical algorithm for the double-orbital Hubbard model: Hund-coupled pairing symmetry in the doped case

志朗 酒井, Ryotaro Arita, Hideo Aoki

Published Nov 16, 2004• 58 citations
arXivHTMLPDF

Abstract

In order to numerically study electron correlation effects in multiorbital systems, we propose a new type of discrete transformation for the exchange (Hund's coupling) and pair-hopping interactions to be used in the dynamical mean field $\text{theory}+\text{quantum}$ Monte Carlo method. The transformation, which is real and exact, turns out to suppress the sign problem in a wide parameter region including non-half-filled bands. This enables us to obtain the dominant pairing symmetry in the double-orbital Hubbard model, which shows that the spin-triplet, orbital-antisymmetric pairing that exploits Hund's coupling is stable in a wide region of the band filling.

DOI
10.1103/physrevb.70.172504

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In order to numerically study electron correlation effects in multiorbital systems, we propose a new type of discrete transformation for the exchange (Hund's coupling) and pair-hopping interactions to be used in the dynamical mean field theory+quantum\text{theory}+\text{quantum}theory+quantum Monte Carlo method. The transformation, which is real and exact, turns out to suppress the sign problem in a wide parameter region including non-half-filled bands. This enables us to obtain the dominant pairing symmetry in the double-orbital Hubbard model, which shows that the spin-triplet, orbital-antisymmetric pairing that exploits Hund's coupling is stable in a wide region of the band filling.
An antiferromagnetic Hund coupling in multiorbital Hubbard systems induces orbital freezing and an associated superconducting instability, as well as unique composite orders in the case of an odd number of orbitals. While the rich phase diagram of the half-filled three-orbital model has recently been explored in detail, the properties of the doped system remain to be clarified. Here, we complement the previous studies by computing the entropy of the half-filled model, which exhibits an increase in the orbital-frozen region and a suppression in the composite ordered phase. The doping-dependent phase diagram shows that the composite ordered state can be stabilized in the doped Mott regime, if conventional electronic orders are suppressed by frustration. While antiferro-orbital order dominates the filling range $2\ensuremath{\lesssim}n\ensuremath{\le}3$ and ferro-orbital order dominates the strongly interacting region for $1\ensuremath{\lesssim}n<2$, we find superconductivity with a remarkably high Tc{T}_{c}Tc​ around n=1.5n=1.5n=1.5 (quarter filling). Also in the doped system, there is a close connection between the orbital-freezing crossover and superconductivity.
We propose to combine the Trotter decomposition and a series expansion of the partition function for Hund's exchange coupling in a quantum Monte Carlo (QMC) algorithm for multiorbital systems that preserves spin and orbital rotational symmetries. This enables us to treat the Hund's (spin-flip and pair-hopping) terms, which is difficult in the conventional QMC method. To demonstrate this, we first apply the algorithm to study ferromagnetism in the two-orbital Hubbard model within the dynamical mean-field theory (DMFT). The result reveals that the preservation of the SU(2) symmetry in Hund's exchange is important, where the Curie temperature is grossly overestimated when the symmetry is degraded, as is often done, to Ising (Z2)({\mathrm{Z}}_{2})(Z2​). We then calculate the t2g{t}_{2g}t2g​ spectral functions of Sr2RuO4{\mathrm{Sr}}_{2}{\mathrm{RuO}}_{4}Sr2​RuO4​ by a three-band DMFT calculation with tight-binding parameters taken from the local density approximation with proper rotational symmetry.
We investigate superconductivity in a two-orbital Hubbard model on a square lattice by applying fluctuation exchange approximation. In the present model, the symmetry of the two orbitals are assumed to be that of an sss orbital. Then, we find that an sss-wave spin-triplet orbital-antisymmetric state and a ppp-wave spin-singlet orbital-antisymmetric state appear when Hund's rule coupling is large. These states are prohibited in a single-orbital model within states with even frequency dependence, but allowed for multiorbital systems. We also discuss pairing symmetry in other models which are equivalent to the two-orbital Hubbard model except for symmetry of orbitals. Finally, we show that pairing states with a finite total momentum, even without a magnetic field, are possible in a system with two Fermi surfaces.
We investigate the phase diagram of the spin-orbit-coupled three orbital Hubbard model at arbitrary filling by means of dynamical mean-field theory combined with the continuous-time quantum Monte Carlo method. We find that the spin-freezing crossover occurring in the metallic phase of the nonrelativistic multiorbital Hubbard model can be generalized to a J-freezing crossover, with J=L+S, in the spin-orbit-coupled case. In the J-frozen regime the correlated electrons exhibit a nontrivial flavor selectivity and energy dependence. Furthermore, in the regions near n=2 and n=4 the metallic states are qualitatively different from each other, which reflects the atomic Hund's third rule. Finally, we explore the appearance of magnetic order from exciton condensation at n=4 and discuss the relevance of our results for real materials.
We extend previous studies on orbital-selective Mott transitions in the paramagnetic state of the half-filled degenerate two-band Hubbard model to the general doped case, using a high-precision quantum Monte Carlo dynamical mean-field theory solver. For sufficiently strong interactions, orbital-selective Mott transitions as a function of total band filling are clearly visible in the band-specific fillings, quasiparticle weights, double occupancies, and spectra. The results are contrasted with those of single-band models for similar correlation strengths.
We investigate the effects of crystal field splitting in a doped two-band Hubbard model with different bandwidths within dynamical mean-field theory (DMFT), using a quantum Monte Carlo impurity solver. In addition to an orbital-selective Mott phase (OSMP) of the narrow band, which is adiabatically connected with the well-studied OSMP in the half-filled case without crystal field splitting, we find, for sufficiently strong interaction and a suitable crystal field, also an OSMP of the wide band. We establish the phase diagram (in the absence of magnetic or orbital order) at moderate doping as a function of interaction strength and crystal field splitting and show that also the wide-band OSMP is associated with non-Fermi-liquid behavior in the case of Ising-type Hund rule couplings. Our numerical results are supplemented by analytical strong-coupling studies of spin order and spectral functions at integer filling.