One of the central goals of condensed matter theory is to understand the behavior of electrons under various circumstances. This dissertation focuses on the some relatively unexplored effects brought by lattices, in a general setting.One ingredient that lattices introduce is the orbital degrees of freedom, resulting from the interaction between electrons and background ions. We have non-perturbatively studied a strongly coupled multi-orbital electron liquid, which has a fully polarized ground state. Both Hund’s coupling and electron itinerancy are essential to building up the global spin coherence. At finite temperature, the system exhibits both Curie-Weiss type spin susceptibility and finite compressibility, demonstrating the coexistence of spin coherence and charge incoherence. At low temperature, the single particle excitation extends over the entire Brillouin zone rather than the vicinity of the Fermi surface due to the spin fluctuation.Another dramatic effect of lattices on electrons is the formation of Mott insulators. We consider a special type of Mott insulators occurring at non-integer fillings, which has a finite single-particle gap but strong local charge fluctuation. As an example, we studied 1D Hubbard model with SU(N) symmetry at half-filling. The systems are insulators for all values of N, but the filling is half-integer when N is odd. We demonstrate that the systems with N even and N odd exhibit distinct energy scales of charge and spin gaps. In the case of odd N, the local charge fluctuation leads to spin gap much greater than the super exchange energy scale. The difference between the systems with opposite parity of N is gradually smeared out as N increases.The symmetry of lattices can also enforce band touchings and band crossing, leading to nodal-line and nodal-point semi-metals. We explore the symmetry constraints on electrons imposed by generalized lattices with space-time mixing periodicities. which include the Floquet lattice systems as a special case. Compared to space and magnetic groups, the symmetry group of such systems is augmented by “time-screw” rotations and “time-glide” reflections involving fractional time translations. A complete classification of the 13 space-time groups in 1+1D and 275 space-time groups in 2+1D are performed. Kramers-type degeneracy can arise from space-time symmetries without the half-integer spinor structure, which constrains the winding number patterns of spectral dispersions. In 2+1D, non-symmorphic space-time symmetries enforce spectral degeneracies, leading to protected Floquet semi-metal states.
One of the central goals of condensed matter theory is to understand the behavior of electrons under various circumstances. This dissertation focuses on the some relatively unexplored effects brought by lattices, in a general setting.One ingredient that lattices introduce is the orbital degrees of freedom, resulting from the interaction between electrons and background ions. We have non-perturbatively studied a strongly coupled multi-orbital electron liquid, which has a fully polarized ground state. Both Hund’s coupling and electron itinerancy are essential to building up the global spin coherence. At finite temperature, the system exhibits both Curie-Weiss type spin susceptibility and finite compressibility, demonstrating the coexistence of spin coherence and charge incoherence. At low temperature, the single particle excitation extends over the entire Brillouin zone rather than the vicinity of the Fermi surface due to the spin fluctuation.Another dramatic effect of lattices on electrons is the formation of Mott insulators. We consider a special type of Mott insulators occurring at non-integer fillings, which has a finite single-particle gap but strong local charge fluctuation. As an example, we studied 1D Hubbard model with SU(N) symmetry at half-filling. The systems are insulators for all values of N, but the filling is half-integer when N is odd. We demonstrate that the systems with N even and N odd exhibit distinct energy scales of charge and spin gaps. In the case of odd N, the local charge fluctuation leads to spin gap much greater than the super exchange energy scale. The difference between the systems with opposite parity of N is gradually smeared out as N increases.The symmetry of lattices can also enforce band touchings and band crossing, leading to nodal-line and nodal-point semi-metals. We explore the symmetry constraints on electrons imposed by generalized lattices with space-time mixing periodicities. which include the Floquet lattice systems as a special case. Compared to space and magnetic groups, the symmetry group of such systems is augmented by “time-screw” rotations and “time-glide” reflections involving fractional time translations. A complete classification of the 13 space-time groups in 1+1D and 275 space-time groups in 2+1D are performed. Kramers-type degeneracy can arise from space-time symmetries without the half-integer spinor structure, which constrains the winding number patterns of spectral dispersions. In 2+1D, non-symmorphic space-time symmetries enforce spectral degeneracies, leading to protected Floquet semi-metal states.
The Fermi liquid theory is a central concept in modern condensed matter physics used to describe conventional metals. A state of this universality class consists of well-defined quasiparticles, which occupy a finite number of states within a Fermi volume defined in momentum space. According to the Luttinger’s theorem, such a state encloses a Fermi volume proportional to the electron density modulo the filled bands if no symmetry is broken. In the past decades strong deviations from Fermi liquid theory have been observed in the scaling behavior of thermodynamic observables in different materials, among which are for instance cuprates and iron pnictides. This thesis is about two prototypical systems that can not be described by Fermi liquid theory. The first part of this work investigates two-dimensional effective models, which are in a Mott insulating state at half-filling and have a finite conductivity when doped with holes. In such a Mott insulating state, the charge carriers are strongly localized due to the Coulomb repulsion. Hence, strong correlations are assumed to have a strong impact on the formation of the ground state, also in the regime of small hole concentration. In a first project we have used a so-called spinon dopon mean-field theory to represent the two-dimensional Fermi-Hubbard model with strong on-site repulsive interaction in effective degrees of freedom, in which the holes can be embedded into a quantum spin liquid. The corresponding SU(2) invariant ground state belongs to the class of fractionalized Fermi liquids. In a second project we investigate a quantum dimer model, an effective model based on a Hilbert space spanned by short range singlets and bound states of holes and spins. The focus here is on the calculation of the hole-part of the electron spectral function by using exact diagonalization and its comparison with two analytic methods, a diagrammatic computation based on the Bethe-Salpeter equation and a so-called two-mode approximation. The electron spectral function shows a similar analytic form in momentum space between nodal and antinodal point when compared to results from photoemission spectroscopy experiments on cuprates. Furthermore, in a subsequent work we calculate the exact ground state of the quantum dimer model along a certain parameter line. In order to analyze the behavior of the elctron spectral function when increasing the density of holes, we investigate the Fermi-Hubbard model in a current project using a dynamical mean-field approach. To solve the 4-site cluster impurity problem, we use a numerical renormalization group approach. However, numerical limitations force us to restrict the analysis to spin-polarized baths. According to the spectral data, the system is similar to the SU(2) invariant case at half-filling in a Mott insulating state and posseses a momentum-selective energy gap at finite doping. The topology of the Fermi surface shows a Lifshitz transition when increasing the hole concentration. Here, the curvature of the Fermi surface changes from electron- to hole-like. For comparison we apply the dynamical mean-field theory also to the quantum dimer model and observe that the electron spectral functions at finite doping are qualitatively similar to that of the two-dimensional Fermi-Hubbard model. The second half of the work is about Tomonaga-Luttinger liquid theory, which is used to describe the low-energy effective degrees of freedom of one-dimensional systems. Here, we first discuss a conceptional extension of the operator-based bosonization theory for one-dimensional systems. This extension is especially suited for inhomogeneous one-dimensional systems. First, we investigate a one-dimensional system with a local interation potential and compute an exact solution of the single particle propagator at T = 0. The critical exponent of the single particle propagator has an unconventional form as a function of the microscopic Tomonaga-Luttinger parameters, which is not covered by the original Luttinger paradigm postulated by F. Duncan M. Haldane. In a second project on one-dimensional systems, we study the impact of scattering processes among bosonic low-energy excitations on the thermalization process. Such scattering processes are irrelevant on large length scales, however strongly affect the dynamics. In our analytic analysis we focus on a experimental setup, where a one-dimensional Bose gas is instantaneously splitted in two identical, however strongly correlated, halves of one-dimensional electronic systems. In the following, the corresponding non-equilibrium state runs through multiple regimes in time, such as a metastable prethermalization regime. However, above a certain threshold in time such scattering processes cause an effective thermalization of the system. In order to demonstrate this, we compute the kinetic equation in the Keldysh field integral formalism from a diagrammatic expansion based on a self-consistent Born approximation.
For a long time strong electronic correlations in metals have mainly been associated with Mottness, the proximity to a Mott metal-insulator transition (MIT), where large Coulomb interactions induce the localization of charges. However, triggered by the discovery of the iron-based superconductors about ten years ago, it was realized that multi-orbital materials with only moderate Coulomb but sizeable Hund’s rule interactions – so-called Hund metals – allow for a distinct screening mechanism towards strong correlations: Hundness. Here, Hund’s rule constrains the spin rather than the charge dynamics. This discovery led to a vividly debated fundamental issue in the field of strongly correlated condensed matter systems, which is the main topic of the present thesis: what is the origin of strong correlations in the normal phase of Hund metals, Mottness or Hundness? And what are their decisive fingerprints? The goal of this dissertation is twofold. First, we present and advance our method: the numerical renormalization group (NRG) as viable real-frequency multi-band impurity solver for dynamical mean-field theory (DMFT), a common approach to tackle strongly correlated systems. Second, we apply DMFT+NRG to shed light on the Hund-metal problem raised above. In the first part of this thesis we present our state-of-the-art NRG solver, which offers direct access to data with unprecedented real-frequency spectral resolution at arbitrarily low energies and temperatures in contrast to commonly used Quantum Monte Carlo solvers. It is based on matrix product states and exploits non-abelian symmetries to reduce numerical costs. In the case of orbital symmetry, this allows us to treat multi-band models with more than two bands, and thus to tackle the Hund-metal problem for the first time with NRG. For multi-band models without orbital symmetry, an “interleaved” scheme of NRG (iNRG) was recently developed, dramatically increasing the numerical efficiency. Remarkably, the accuracy of iNRG is comparable to standard NRG, as we reveal in a detailed study. This finding establishes iNRG as a promising DMFT solver for material-specific model simulations. In the second part of this thesis we study a minimal toy model for Hund metals with DMFT+NRG, the orbital-symmetric three-band Hubbard-Hund model (3HHM) close to a lattice filling of 1/3. Our major insight is “spin-orbital separation” (SOS), a Hund’s-ruleinduced two-stage Kondo-type screening process, in which orbital screening occurs at much higher energies than spin screening. In Hund metals, i.e. far from a MIT phase boundary, SOS thus causes large electron masses by strongly reducing the coherence scale below which a Fermi liquid is formed. Further, it opens up a broad incoherent and strongly particle-hole asymmetric intermediate energy regime that reaches up to bare excitation scales. This SOS regime shows fractional power-law behavior and is characterized by resilient “Hund quasiparticles” with itinerant orbital degrees of freedom coupled non-trivially to quasi-free large spins. At zero temperature, the local density of states exhibits a two-tier quasiparticle peak on top of a broad incoherent background. In contrast, in Mott-correlated metals, i.e. close to the MIT phase boundary, the SOS regime becomes negligibly small and the Hubbard bands are well separated. These findings lead to distinct signatures of Hundness and Mottness in the temperature dependence of ARPES spectra, static local susceptibilities, resistivity, thermopower and entropy, many of which were also found in realistic simulations of the archetypal Hund- and Mott-correlated materials, Sr2RuO4 and V2O3. In summary, we provide evidence that and elucidate how Hundness evokes strong correlation effects in Hund metals. This might help to better interpret experimental results and guide superconducting theories.
This dissertation discussed four low-dimensional systems: Hubbard ladder and its 2D extension, anisotropic Hubbard ladder, one-dimensional two-orbital t-J model, and Kondo model. All of them are of strongly correlated. Doped cuprates, as strongly correlated systems, have attracted a lot of attention in the condensed matter physics community, not just from the purely theoretical perspective, but also due to the novel applications beyond the conventional semiconductor paradigm. They display complicated phase diagram, defying the conventional rigid band theory, shaking our common sense and driving us to wrestle with many-body physics. With the aid of advanced experimental techniques such as ARPES, its various exotic electronic structure, such as waterfalls, hole pockets, Fermi arcs and kinks have been unveiled and remain open to interpretation. To attack such complicated problems, people usually build various models to mimic the CuO2 planes, which is the common feature of various cuprate compounds and is believed to be mainly responsible for their complicated properties, especially the high temperature superconductivity. In Chapter 3, we simulated the spectral properties of the 2- leg single-band Hubbard ladder and its 2-dimensional extension at and away from half-lling using the numerical tool: the combination of Cluster Perturbation Theory (CPT) with the time-dependent density matrix renormalization group method (tDMRG) as a solver. The main features of the spectrum can be described with a mean-eld dispersion, with kinks and pseudogap traced back to scattering between spin and charge degrees of freedom. As a bonus, we nd that the spectrum of hubbard ladder involves spin-polaron, the bound state of spinon and holon. Interacting one-dimensional electron systems generically behave dierent from higher dimensional systems in the sense that its low-energy excitations are described by Luttinger liquid theory as collective bosonic modes carrying spin and charge separately, the so-called spinons and holons, rather than the coherent quasi-particles in Fermi liquid theory. This phenomenon is known as spin-charge separation, an intrinsic property of 1D system. It can be thought of as a particular case of electron fractionalization. When multiple 1D chains get coupled, how the picture changes? In Chapter 4, we study the spectral function of the anisotropic 2-leg Hubbard ladder, one of the simplest multiple-chain systems. The spectrum can be understood as the scattering resultants of spinon and holons: As the inter-chain hopping is increased, the continuum in the bonding channel moves to higher energies and spinon and holon branches merge into a single coherent quasi-particle band. Simultaneously, the spectrum undergoes a crossover from a regime with two minima at incommensurate values of kx (a Mott insulator), to one with a single minimum at kx = (a band insulator). In addition, the spectrum contains a continuum of scattering states consisting of a triplon and a polaron, accompanied by the formation of bound states with higher spin 3 2 , ferromagnetic \spin bags" in which the hole can move freely. To analyze the formation of quasi-particle, we study the time-evolution of charge and spin degrees of freedom in real space after a hole is injected, which indicates that incoherent holons and spinons can emerge into polarons, that can propagate coherently, after a characterstic time . Multiorbital systems can involve Mott and Hund physics, and are rich in various phenomena, including orbital selective Mott transitions, spin-orbital separations, and pairing density wave due to the complex interplay between spin, charge and orbital degrees of freedom. Therefore, it can capture many unique features in real strongly correlated systems, such as iron pnictides and ruthenates, and thus attract a lot of investigations. In Chapter 5, we comprehensively study a one-dimensional two-orbital model at and below quarter lling, which realizes a number of unconventional phases, by means of DMRG and some analytical calculations. In particular, we nd that the system supports an extensive density wave in which excitons quasicondense with nite center-of-mass momentum. In this phase, excitons behave as hardcore bosons without charge order. In addition, excitons can pair to form biexcitons in a state that is close to a charge density wave instability. Finally, a genuine orbital-selective paired state (metallic plus spin-gapped superconductor) can be realized when pairing dominates over the interorbital repulsion. Kondo problem, as one of the most studied and best understood correlated systems, has been studied by various techniques, but the internal structure of its ground state has two deeply con icting pictures: At strong coupling limit, the system is essentially composed of a scattering center, which is a tightly bound singlet formed by the impurity and a localized electron at r0, and the remaining conduction electrons that are decoupled to the impurity and remain almost \free". At weak enough couplings, the singlet extends to the entire volume and the impurity will couple mostly to one electron at the Fermi level. In chapter 6, we provide a coherent picture to unveil the puzzle in the context of quantum information theory by deconstructing the Kondo singlet, both in real and energy space, and measuring the spin correlations between the impurity and the invididual free electron eigenstate based on two dierent measures. As a bonus, we can identify \projected natural orbitals" that can be used as a \good" approximate wavefunctions for simulations, and a quasi-order parameter that determines the crossover from weak to strong coupling regimes and furthermore oers the means to measure the Kondo screening length K. This screening length might be used to characterize the \size" of the Kondo cloud.
The interaction effects in ultracold Fermi gases with SU(N) symmetry are studied nonperturbatively in half filled one-dimensional lattices by employing quantum Monte Carlo simulations. We find that, as N increases, weak and strong interacting systems are driven to a crossover region, but from opposite directions as a convergence of itinerancy and Mottness. In the weak interaction region, particles are nearly itinerant, and interparticle collisions are enhanced by N, resulting in the amplification of interaction effects. In contrast, in the strong coupling region, increasing N softens the Mott-insulating background through the enhanced virtual hopping processes. The crossover region exhibits nearly N-independent physical quantities, including the relative bandwidth, Fermi distribution, and the spin structure factor. The difference between even-N and odd-N systems is most prominent at small N's with strong interactions, since the odd case allows local real hopping with an energy scale much larger than the virtual one. The above effects can be experimentally tested in ultracold atom experiments with alkaline-earth(-like) fermions such as ^{87}Sr (^{173}Yb).
The single-orbital Hubbard model is often a good description of the low energy dynamics of strongly correlated electron systems. Importantly, the single-orbital Hubbard model at half-filling is able to capture the Mott metal-insulator transition that occurs in many materials. However, there are insulating phases (as well as other exotic phases) that occur due to strong electronic correlations in materials that are away from half-filling. In many cases, these additional phases occur because the constituent electrons of the material come from multi-orbital atomic environments that require more complicated descriptions such as the multi-orbital Hubbard model. In other cases, as we show in this thesis, the rich phase diagram arises from the underlying lattice because of special geometric features.For example, decorated lattices, which often occur in organometallics (e.g., metal-organic frameworks (MOFs)), have geometrical complexity due to the molecular structures that decorate the lattice. We argue that the effective description for many of these materials is the single-orbital Hubbard model. Yet, these materials still have rich phase diagrams because the molecular structures of the material cause effective multi-orbital interactions generated from the local Coulomb interaction.We investigate the single-orbital Hubbard model on the decorated honeycomb lattice at zero temperature using rotationally invariant slave-boson (RISB) theory in the mean-field approximation, at a range of fillings. Numerous metal-insulator transitions occur - the insulating phases include a real-space Mott insulator, a dimer Mott insulator, a trimer Mott insulator, flat-band ferromagnets, and a spin-1 Mott insulator, dominated by spin-triplet fluctuations. This menagerie of phases is caused by effective multi-orbital interactions arising from the interplay of electronic correlations, lattice structure, and band filling effects. For example, with only on-site Coulomb interactions, the spin-1 Mott insulator is driven by an effective Hund's coupling on a three-site ring that favors the formation of triplets when the three-site ring has four electrons. We argue that this exotic phase may be realized in layers of the organometallic molecular crystal Mo3S7(dmit)3.
Strongly correlated systems on geometrically frustrated lattices can stabilize a large number of interesting phases that includes a wide array of novel Mott insulators in both bosonic and electronic systems. Charge fluctuations in a Mott insulator are suppressed due to strong mutual interaction among the particles. The presence of frustration is of particular importance as the physics it offers is often rich, unexpectedly complicated, and continues to raise many open questions. The thesis elucidates some of these issues on a kagome lattice where strong interactions among the particles in the Mott phase impose non-trivial local constraints depending on the filling fraction on the lattice. These Mott insulators, in addition to featuring unusual magnetic and/or charge ordering, can also harbor topologically ordered states of quantum matter, e.g., resonating valence bond liquids realized in certain quantum dimer models on non-bipartite lattices. The dimer models can be regarded as low-energy effective theories for different types of bosonic models in the strong-coupling limit. Exploring this connection is a central theme of this thesis with the aim of realizing novel strongly correlated ground states. Past studies of these models have revealed the existence of various ordered and disordered phases with distinct signatures. Among these low-energy phases, the presence of a stable topological liquid at a particular point, known as Rokhsar-Kivelson point, in the phase diagram is notable. The classical versions of the dimer model are also known to have garnered a vast interest in various fields ranging from problems of pure mathematical origin to ones in physical chemistry as well as statistical physics. Pioneered by Kasteleyn, several analytical works came forward to exactly calculate the partition function of the problem from which other physical observables can be derived. Classical numerical methods are extensively applied to these models to verify the analytical predictions. We introduce a new classical algorithm here to compute the correlation functions of a classical dimer model on a square (bipartite) and a triangular (non-bipartite) lattice based on a tensor network construction. The method, called tensor network renormalization group, turns out to be a powerful tool for simulating short-ranged gapped systems as inferred from our results benchmarked against the classical Monte-Carlo technique and compared with past analytical studies. One should note that the quantum dimer model at the Rokhsar-Kivelson point can also be described as an infinite temperature canonical ensemble of classical dimers because of the particular structure of the ground state which is an equal weight superposition in the configuration manifold. The geometry of the lattice plays a pivotal role in deciding the nature of the phases that arise in the dimer models. Many physical properties of the dimer liquid phase can be extracted in the simple classical setting which certainly allows for a deep understanding of the classical models to be developed. The liquid phase is gapped on non-bipartite lattices and gapless on bipartite lattices, which is reflected in the decay of correlation functions with spatial distances. In general on non-bipartite lattices, the topological nature of the dimer liquid is characterized by a Z2 topological order which survives even when the model is perturbed away from the Rokhsar-Kivelson point. Stability of this liquid phase not only depends on the lattice geometries but notably on dimer concentrations also. In this context, we focus on a particular variant of the dimer model on a triangular lattice which is known as the quantum fully packed loop model. The model is composed of nonintersecting closed loops made of dimers and governed by the same Hamiltonian as the quantum dimer model. The loop model provides an effective low-energy description of a strongly correlated bosonic system at 1/3 filling on the kagome lattice. The corresponding Bose-Hubbard Hamiltonian consists of nearest-neighbor hopping and all possible repulsive interactions within a hexagonal plaquette. Conspicuous features of the zero-temperature phase diagram for this model include (i) presence of a stable Z2 liquid even without any Rokhsar-Kivelson potential term (in distinction to the standard quantum dimer model), and (ii) an unconventional phase transition from the liquid phase to a novel crystalline phase that has nematic order (dubbed lattice nematic). For a deeper understanding of the physics, a mapping to an Ising gauge theory is presented. The gauge theoretic description provides a useful way to predict the nature of the quantum phase transition to lie in the O(3) universality class. Finally a fermionic model at the same 1/3 filling is considered in which the ground state exhibits a number of exotic local orderings resulting from the spin-charge interplay of electrons. The Hamiltonian comprises nearest-neighbor hopping, strong on-site Coulomb interaction, and repulsive interaction terms only between nearest-neighbors. In the strong correlation limit, this fermionic problem maps to a two-color fully packed loop model – a model in which the loop segments carry an additional quantum number as color on a honeycomb lattice. The effective theory is governed by coherent three-particle ring exchanges and nearest-neighbor antiferromagnetic spin exchanges. The competition between these two leads to a phase diagram composed of a novel plaquette ordered state (known as the plaquette phase) that undergoes phase transition to a new kind of charge ordered state which we call a short loop phase. From our numerical analysis, we conclude that the plaquette phase features an unusual antiferromagnetic order with gapless spin excitations while the charge-ordered state is subjugated by spin fluctuations of localized electrons arranged in small hexagonal loops on the kagome lattice.