In the study of strongly-correlated, many-electron systems, the Hubbard Kanamori (HK) model has emerged as one of the prototypes for transition metal oxide physics. The model is multi-band in nature and contains Hund's coupling terms, which have pronounced effects on metal-insulator transitions, high-temperature superconductivity, and other physical properties. In the following, we present a complete theoretical framework for treating the HK model using the ground state Auxiliary Field Quantum Monte Carlo (AFQMC) method and analyze its performance on few-band models whose parameters approximate those observed in ruthenate, rhodates, and other materials exhibiting Hund's physics. Unlike previous studies, the constrained path and phaseless approximations are used to respectively control the sign and phase problems, which enables high accuracy modeling of the HK model's ground state properties within parameter regimes of experimental interest. We demonstrate that, after careful consideration of the Hubbard-Stratonovich transformations and trial wave functions employed, relative errors in the energy of less than 1% can routinely be achieved for moderate to large values of the Hund's coupling constant. Crucially, our methodology also accurately predicts magnetic ordering and phase transitions. The results presented open the door to more predictive modeling of Hund's physics within a wide range of strongly-correlated materials using AFQMC.
We study the Hubbard model on the honeycomb lattice in the vicinity of the quantum critical point by means of a multiband formulation of the Dual Fermion approach. Beyond the strong local correlations of the dynamical mean field, critical fluctuations on all length scales are included by means of a ladder diagram summation. Analysis of the susceptibility yields an estimate of the critical interaction strength of the quantum phase transition from a paramagnetic semimetal to an antiferromagnetic insulator, in good agreement to other numerical methods. We further estimate the crossover temperatur…
We consider the three-body problem in a generic multiband lattice, and analyze the dispersion of the trimer states that are made of two spin-$\uparrow$ fermions and a spin-$\downarrow$ fermion due to an onsite attraction in between. Based on a variational approach, we first obtain the exact solution in the form of a set of coupled integral equations, and then reduce it to an eigenvalue problem. As an illustration we apply our theory to the sawtooth lattice, and numerically show that energetically-stable trimers are allowed in a two-band setting, which is in sharp contrast with the single-band …
We study the bound states of $N$ identical bosons that are described by a multiband Bose-Hubbard model with generic hoppings and an attractive onsite interaction. Using a variational approach, we first derive exact integral equations for the dimers, trimers, tetramers, and other multimers, and then apply them to a one-dimensional sawtooth model that features two bands. In particular we reveal the presence of not only the offsite dimer states which consist of two monomers on different sites even in the strong-coupling limit but also the offsite trimer states which consist of either a dimer on o…
We introduce three numerical methods for characterizing the topological phases of three-dimensional multiband Hubbard models based on twisted boundary conditions, Wilson loops, as well as the local topological marker. We focus on the half-filled, three-dimensional time-reversal-invariant Hofstadter model with finite spin-orbit coupling. Besides the weak and strong topological insulator phases we find a nodal line semimetal in the parameter regime between the two three-dimensional topological insulator phases. Using dynamical mean-field theory combined with the topological Hamiltonian approach …
We start with a variational approach and derive a set of coupled integral equations for the bound states of $N$ identical spin-$\uparrow$ fermions and a single spin-$\downarrow$ fermion in a generic multiband Hubbard Hamiltonian with an attractive onsite interaction. As an illustration we apply our integral equations to the one-dimensional sawtooth lattice up to $N \le 3$, i.e., to the $(3+1)$-body problem, and reveal not only the presence of tetramer states in this two-band model but also their quasi-flat dispersion when formed in a flat band. Furthermore, for $N = \{4, 5, \cdots, 10 \}$, our…
We study the interplay between Mott physics, driven by Coulomb repulsion U, and Hund physics, driven by Hund's coupling J, for a minimal model for Hund metals, the orbital-symmetric three-band Hubbard-Hund model (3HHM) for a lattice filling of 1/3. Hund-correlated metals are characterized by spin-orbital separation (SOS), a Hund's-rule-induced two-stage Kondo-type screening process, in which spin screening occurs at much lower energy scales than orbital screening. By contrast, in Mott-correlated metals, lying close to the phase boundary of a metal-insulator transition, the SOS window becomes n…
The generalized Hubbard model is an important theoretical model for modeling strongly correlated materials. To be able to theoretically predict the properties of the materials, the model requires Hubbard's $U$ and Hund's $J$ parameter that represent the on-site Coulomb and exchange interaction, respectively. For bare Coulomb interactions, the analytic expression of $U$ and $J$ are analytically described by Racah's $A,B,C$ parameters. However, the values of $U$ are too large for transition-metal-based materials. To obtain more accurate values for realistic materials, we employ a Yukawa-type scr…
Hund metals are multi-orbital systems with moderate Coulomb interaction, $U$, and sizeable Hund's rule coupling, $J<U$, that aligns the spins in different orbitals. They show strong correlation effects, like very low Fermi-liquid coherence scales and intriguing incoherent transport regimes, resulting in bad metallic behavior. But to what extent are these strong correlations governed by Mottness, i.e. the blocking of charge fluctuations close to a Mott insulator transition (MIT) induced by $U$, or by Hundness, a new route towards strong correlations induced by $J$? To answer this question, we s…
While excitonic instabilities in multiorbital systems recently have come under scrutiny in a variety of transition-metal compounds, understanding emergence of these instabilities from strong electronic interactions has remained a challenge. Here, we present a sign-problem-free determinant quantum Monte Carlo study of excitonic density orders in a half-filled two-orbital Hubbard-Kanamori model with broken orbital degeneracy, which accounts for the role of Hund's coupling in transition-metal compounds. For strong inverted (negative) Hund's exchange, we find numerical evidence for the emergence o…
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…
We study the finite-temperature properties of the half-filled two-band Hubbard model in the presence of Hund's rule coupling and orbital anisotropy. We use the mean-field treatment of the $Z_2$ slave-spin theory with a finite-temperature extension of the zero-temperature gauge variable previously developed by Hassan and de' Medici http://dx.doi.org/10.1103/PhysRevB.81.035106}{Phys. Rev. B {\bf 81}, 035106 (2010)}]. We consider the instability of the Fermi liquid phases and how it is enhanced by the Hund's rule. We identify paramagnetic solutions that have zero quasi-particle weight with bad me…
Mott-Hubbard and Hund electron correlations have been realized thus far in separate classes of materials. Here, we show that a single moiré homobilayer encompasses both kinds of physics in a controllable manner. We develop a microscopic multiband model that we solve by dynamical mean-field theory to nonperturbatively address the local many-body correlations. We demonstrate how tuning with twist angle, dielectric screening, and hole density allows us to switch between Mott-Hubbard and Hund correlated states in a twisted WSe$_2$ bilayer. The underlying mechanism is based on controlling Coulomb-i…
We study the doping-driven Mott metal-insulator transition for multi-orbital Hubbard models with Hund's exchange coupling at finite temperatures. As in the single-orbital Hubbard model, the transition is of first-order within dynamical mean field theory, with a coexistence region where two solutions can be stabilized. We find, that in the presence of finite Hund's coupling, the insulating phase is connected to a badly metallic phase, which extends to surprisingly large dopings. While fractional power-law behavior of the self-energies on the Matsubara axis is found on both sides of the transiti…
We study the ground state of the Hubbard model on a square lattice with two degenerate orbitals per site and at integer fillings as a function of onsite Hubbard repulsion $U$ and Hund's intra-atomic exchange coupling $J$. We use a variational slave-spin mean field (VSSMF) method which allows symmetry broken states to be studied within the computationally less intensive slave-spin mean field formalism, thus making the method more powerful to study strongly correlated electron physics. The results show that at half-filling, the ground state at smaller $U$ is a Slater antiferromagnet (AF) with su…
Survival of the metallic state in a single-hole multiband $p$-orbital molecular system
Osaka Metropolitan University（大阪公立大学）；University of California, Berkeley（加州大学伯克利分校）；National Institute of Standards and Technology (NIST)（美国国家标准与技术研究院）；Aristotle University of Thessaloniki（塞萨洛尼基亚里士多德大学）；Institute “Jožef Stefan”（约泽夫史丹福研究所）；Japan Synchrotron Radiation Research Institute (JASRI)（日本同步辐射研究机构）；RIKEN SPring-8 Center（理化学研究所SPring-8中心）；National Synchrotron Radiation Research Center（国家同步辐射研究中心）；Oak Ridge National Laboratory（橡树岭国家实验室）；University of Ljubljana（卢布尔雅那大学）
We investigate the half-filled two-orbital Hubbard model with the crystalline electric field using dynamical mean-field theory combined with the continuous-time quantum Monte Carlo simulations. We systematically study how the interplay of the intra- and interorbital Coulomb interations together with the Hund coupling realizes the diagonal and off-diagonal ordered states. It is found that the antiferroorbital ordered state is realized in the Hubbard model, in addition to the antiferromagnetically ordered and excitonic states. The competition between the antiferroorbital ordered and excitonic st…
