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arXiv:1507.00616 · Physical Review B

Mechanisms of finite-temperature magnetism in the three-dimensional Hubbard model

Daniel Hirschmeier, Hartmut Hafermann, Emanuel Gull, Alexander I. Lichtenstein, Andrey E. Antipov

Published Oct 9, 2015• 63 citations
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Abstract

We examine the nature of the transition to the antiferromagnetically ordered state in the half-filled three-dimensional Hubbard model using the dual-fermion multiscale approach. Consistent with analytics, in the weak-coupling regime we find that spin-flip excitations across the Fermi surface are important and that the strong-coupling regime is described by Heisenberg physics. In the intermediate-interaction, strong-correlation regime we find aspects of both local and nonlocal correlations. We analyze the critical exponents of the transition in the strong-coupling regime and find them to be consistent with Heisenberg physics down to an interaction of $U/t=10$.

DOI
10.1103/physrevb.92.144409

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We examine the nature of the transition to the antiferromagnetically ordered state in the half-filled three-dimensional Hubbard model using the dual-fermion multiscale approach. Consistent with analytics, in the weak-coupling regime we find that spin-flip excitations across the Fermi surface are important and that the strong-coupling regime is described by Heisenberg physics. In the intermediate-interaction, strong-correlation regime we find aspects of both local and nonlocal correlations. We analyze the critical exponents of the transition in the strong-coupling regime and find them to be consistent with Heisenberg physics down to an interaction of U/t=10U/t=10U/t=10.
We present an approach to the magnetic properties of the half-filled Hubbard model, based on an approximate mapping of its low-energy transverse spin excitations on to those of an effective underlying Heisenberg model, but with effective spin interactions which are self-consistently determined and not confined solely to nearest-neighbor couplings. The mapping is exact in strong-coupling and is found to be accurate over a very wide range of interaction strengths, down to weak coupling. At zero temperature, it permits ready evaluation at finite U of the one-loop effects of zero-point spin fluctuations on, e.g., the sublattice magnetization. At finite temperatures, thermodynamic properties of the system in the thermal paramagnet are studied via a physically transparent Onsager reaction field approach, which amounts to a self-consistent treatment of paramagnetic spin correlations. This is central not only in recovering the correct dimensionality dependence of antiferromagnetic long-ranged order, but also for the d=3 case of primary interest here yields a N\'eel temperature in close agreement with known strong- and weak-coupling limits. Spin correlation functions and magnetic susceptibilities also show very good agreement with quantum Monte Carlo calculations over an appreciable temperature range in which the low-lying transverse spin excitations are thermally dominant. \textcopyright{} 1996 The American Physical Society.
The three-dimensional repulsive Hubbard model is investigated using the strong-coupling diagram technique. For half-filling, the boundary between paramagnetic and antiferromagnetic states is determined for the range of the Hubbard repulsion 4t≤U≤12t4t\leq U\leq12t4t≤U≤12t, where ttt is the hopping integral between neighboring sites. Along this boundary, the density of states is calculated, and it demonstrates the Mott transition at U≈9tU\approx9tU≈9t. For U≥6tU\geq6tU≥6t and half-filling, the density of states has the shape inherent in the strong electron repulsion, while for U=4tU=4tU=4t, its shape points to weak coupling. The dependence of the Néel temperature TNT_{\rm N}TN​ on the electron concentration nˉ\bar{n}nˉ is investigated for the cases U=4tU=4tU=4t and 12t12t12t. In the former case, TNT_{\rm N}TN​ decreases monotonously with nˉ\bar{n}nˉ, while in the latter case, there is a plateau in the dependence near nˉ=0.87\bar{n}=0.87nˉ=0.87. The plateau is connected to a reconstruction of the density of states caused by an effective weakening of electron coupling due to electron depopulation. For U=12tU=12tU=12t and half-filling, the magnetic critical exponent γ≈1.4γ\approx1.4γ≈1.4, which is close to the value in the Heisenberg model. Some features resembling the first-order phase transition, revealing themselves in a finite crystal, are discussed.
We discuss the appearance of quantum orders in the Hubbard model for interacting electrons, at half-filling. Such phases do not have local order parameters and need to be characterized by the quantum mechanical properties of their ground state. On one hand, we study the Mott transition from a metal to a spin liquid insulator in two dimensions, of potential relevance to some layered organic compounds. The correlation-driven transition occurs at fixed filling and involves fractionalization of the electron: upon entering the insulator, a Fermi surface of neutral spinons coupled to an internal gauge field emerges. We focus on the transport properties near the quantum critical point and find that the emergent gauge fluctuations play a key role in determining the universal scaling. Second, motivated by a class of three-dimensional transition metal oxides, the pyrochlore iridates, we study the interplay of non-trivial band topology and correlations. Building on the strong spin orbit coupling in these compounds, we construct a general microscopic Hubbard model and determine its mean-field phase diagram, which contains topological insulators, Weyl semimetals, axion insulators and various antiferromagnets. We also discuss the effects many-body correlations on theses phases. We close by examining a fractionalized topological insulator that combines the two main themes of the thesis: fractionalization and non-trivial band topology. Specifically, we study how the two-dimensional protected surface states of a topological Mott insulator interact with a three-dimensional emergent gauge field. Various correlation effects on observables are identified.
The fermionic Hubbard model (FHM)[1], despite its simple form, captures essential features of strongly correlated electron physics. Ultracold fermions in optical lattices[2, 3] provide a clean and well-controlled platform for simulating FHM. Doping its antiferromagnetic ground state at half filling, various exotic phases are expected to arise in the FHM simulator, including stripe order[4], pseudogap[5], and d-wave superconductors[6], offering valuable insights into high-temperature superconductivity[7{9]. Although notable progress, such as the observation of antiferromagnetic correlations over short[10] and extended distances[11], has been obtained, the antiferromagnetic phase has yet to be realized due to the significant challenges of achieving low temperatures in a large and uniform quantum simulator. Here, we report the observation of the antiferromagnetic phase transition in a three-dimensional fermionic Hubbard system comprising lithium-6 atoms in a uniform optical lattice with approximately 800,000 sites. When the interaction strength, temperature, and doping concentration are finely tuned to approach their respective critical values, sharp increases in the spin structure factor (SSF) are observed. These observations can be well described by a power-law divergence, with a critical exponent of 1.396 from the Heisenberg universality class[12]. At half filling and with optimal interaction strength, the measured SSF reaches 123(8), signifying the establishment of an antiferromagnetic phase. Our results set the stage for exploring the low-temperature phase diagram of FHM.
We study antiferromagnetism and single-particle properties in the two-dimensional half-filled Hubbard model at low temperature. Collective spin fluctuations are governed by a non-linear sigma model that we derive from the Hubbard model for any value of the Coulomb repulsion. As the Coulomb repulsion increases, the ground state progressively evolves from a Slater to a Mott-Heisenberg antiferromagnet. At finite temperature, we find a metal-insulator transition between a pseudogap phase at weak coupling and a Mott-Hubbard insulator at strong coupling.
We study the low-temperature critical behavior of the one-dimensional Hubbard model near half filling caused by enhanced antiferromagnetic fluctuations. We use a mean-field-type approximation with a two-particle self-consistency renormalizing the bare interaction. It allows us to control a transition from high to low temperatures as well as from weak to strong-coupling. We show that there is a crossover temperature T0 = t exp{−1/Uρ(0)} for arbitrary interaction U > 0 and the bare density of states at the Fermi energy ρ(0) > 0. The solution at lower temperatures goes over to strong coupling and approaches a quantum critical point with the diverging staggered susceptibility and a gap in the excitation spectrum at zero temperature.