Hubbard Repulsion Research Articles

Ground-state phase diagram of the unconventional Hubbard chain with bond–charge interaction

Using the field-theory approach combining bosonization and renormalization group, we investigate the weak-coupling phase diagram of the unconventional Hubbard chain, where in addition to a bond–charge interaction (X), the Hubbard interaction differs between odd (Uo) and even (Ue) sites. The result shows that at quarter filling, the unequal Hubbard repulsion has a great influence on low-energy charge excitations. For the attractive X, the umklapp scattering always exists, and the ground state only exhibits a spin-gapless insulating phase with dominant spin-density-wave correlations. For the repulsive X, the umklapp processes only take place if both Uo and Ue are greater than 8Xcos(π/4), and the phase diagram consists of three phases, a metallic phase with the spin-gapped singlet superconducting correlation, and two insulating phases characterized by the spin-density-wave and charge-density-wave correlations. We also present the phase diagram of the standard t-U-X chain in the case of non-half filling.

Transition to the Haldane phase driven by electron-electron correlations

One of the most famous quantum systems with topological properties, the spin S=1\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${{{{{{{\\mathcal{S}}}}}}}}=1$$\\end{document} antiferromagnetic Heisenberg chain, is well-known to display exotic S=1/2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${{{{{{{\\mathcal{S}}}}}}}}=1/2$$\\end{document} edge states. However, this spin model has not been analyzed from the more general perspective of strongly correlated systems varying the electron-electron interaction strength. Here, we report the investigation of the emergence of the Haldane edge in a system of interacting electrons – the two-orbital Hubbard model—with increasing repulsion strength U and Hund interaction JH. We show that interactions not only form the magnetic moments but also form a topologically nontrivial fermionic many-body ground-state with zero-energy edge states. Specifically, upon increasing the strength of the Hubbard repulsion and Hund exchange, we identify a sharp transition point separating topologically trivial and nontrivial ground-states. Surprisingly, such a behaviour appears already at rather small values of the interaction, in a regime where the magnetic moments are barely developed.

Effective Bi-Layer Model Hamiltonian and Density-Matrix Renormalization Group Study for the High-T c Superconductivity in La3Ni2O7 under High Pressure

High-T c superconductivity with possible T c ≈ 80 K has been reported in the single crystal of La3Ni2O7 under high pressure. Based on the electronic structure given by the density functional theory calculations, we propose an effective bi-layer model Hamiltonian including both 3d z 2 and 3d x 2–y 2 orbital electrons of the nickel cations. The main feature of the model is that the 3d z 2 electrons form inter-layer σ-bonding and anti-bonding bands via the apical oxygen anions between the two layers, while the 3d x 2–y 2 electrons hybridize with the 3d z 2 electrons within each NiO2 plane. The chemical potential difference of these two orbital electrons ensures that the 3d z 2 orbitals are close to half-filling and the 3d x 2–y 2 orbitals are near quarter-filling. The strong on-site Hubbard repulsion of the 3d z 2 orbital electrons gives rise to an effective inter-layer antiferromagnetic spin super-exchange J. Applying pressure can self dope holes on the 3d z 2 orbitals with the same amount of electrons doped on the 3d x 2–y 2 orbitals. By performing numerical density-matrix renormalization group calculations on a minimum setup and focusing on the limit of large J and small doping of 3d z 2 orbitals, we find the superconducting instability on both the 3d z 2 and 3d x 2–y 2 orbitals by calculating the equal-time spin singlet pair–pair correlation function. Our numerical results may provide useful insights in the high-T c superconductivity in single crystal La3Ni2O7 under high pressure.

Strain-induced Aharonov-Bohm effect at nanoscale and ground state of a carbon nanotube with zigzag edges

Magnetic flux piercing a carbon nanotube induce periodic gap oscillations which represent the Aharonov-Bohm effect at nanoscale. Here we point out, by analyzing numerically the anisotropic Hubbard model on a honeycomb lattice, that similar oscillations should be observable when uniaxial strain is applied to a nanotube. In both cases, a vector potential (magnetic- or strain-induced) may affect the measurable quantities at zero field. The analysis, carried out within the Gutzwiller Approximation, shows that for small semiconducting nanotube with zigzag edges and realistic value of the Hubbard repulsion (U/t0=1.6, with t0≈2.5eV being the equilibrium hopping integral) energy gap can be reduced by a factor of more than 100 due to the strain.

A model of d-wave superconductivity, antiferromagnetism, and charge order on the square lattice

We describe the confining instabilities of a proposed quantum spin liquid underlying the pseudogap metal state of the hole-doped cuprates. The spin liquid can be described by a SU(2) gauge theory of Nf = 2 massless Dirac fermions carrying fundamental gauge charges-this is the low-energy theory of a mean-field state of fermionic spinons moving on the square lattice with π-flux per plaquette in the ℤ2 center of SU(2). This theory has an emergent SO(5)f global symmetry and is presumed to confine at low energies to the Néel state. At nonzero doping (or smaller Hubbard repulsion U at half-filling), we argue that confinement occurs via the Higgs condensation of bosonic chargons carrying fundamental SU(2) gauge charges also moving in π ℤ2-flux. At half-filling, the low-energy theory of the Higgs sector has Nb = 2 relativistic bosons with a possible emergent SO(5)b global symmetry describing rotations between a d-wave superconductor, period-2 charge stripes, and the time-reversal breaking "d-density wave" state. We propose a conformal SU(2) gauge theory with Nf = 2 fundamental fermions, Nb = 2 fundamental bosons, and a SO(5)f×SO(5)b global symmetry, which describes a deconfined quantum critical point between a confining state which breaks SO(5)f and a confining state which breaks SO(5)b. The pattern of symmetry breaking within both SO(5)s is determined by terms likely irrelevant at the critical point, which can be chosen to obtain a transition between Néel order and d-wave superconductivity. A similar theory applies at nonzero doping and large U, with longer-range couplings of the chargons leading to charge order with longer periods.

Hund's coupling and spin-orbit interaction in the three-band Hubbard model: Anomalous mass renormalization in Sr2RuO4

We study electronic correlation effects in the three-band Hubbard model in presence of Hund's and spin-orbit couplings using slave-spin mean-field theory. We consider three different regimes of hopping parameter values for the model on a square lattice. For orbital diagonal and isotropic hopping, we show that spin-orbit coupling (SOC), in general, enhances electronic correlations via the reduction of orbital degeneracy. In presence of Hund's coupling $J$, SOC tends to oppose the effect of $J$ on electronic correlations. Considering symmetry allowed anisotropic hopping, we find that the quasiparticle weights become orbital selective in presence of interaction. The effect of $J$ is particularly interesting for the band filling of two particles per site. Here, the Janus-faced effect of $J$ on correlation is obtained only in the narrower band, whereas electronic correlation in the wider band get reduced by $J$ for all values of Hubbard repulsion $U$. For model parameters corresponding to ${\mathrm{Sr}}_{2}{\mathrm{RuO}}_{4}$, interestingly, we find that the mass renormalizations in the bands become anomalous in presence of strong $U$ and $J$. The effective mass enhancement in the wider band becomes greater compared to that in the narrower band. We show that it originates in the peculiar electronic band structure of ${\mathrm{Sr}}_{2}{\mathrm{RuO}}_{4}$, in which the spinon Fermi surface topology changes in a particular way in the presence of interactions.

Competing correlated insulators in multiorbital systems coupled to phonons

We study the interplay between electron-electron interaction and a Jahn-Teller phonon coupling in a two-orbital Hubbard model. We demonstrate that the e-ph interaction coexists with the Mott localization driven by the Hubbard repulsion $U$, but it competes with the Hund's coupling $J$. This interplay leads to two spectacularly different Mott insulators, a standard high-spin Mott insulator with frozen phonons which is stable when the Hund's coupling prevails, and a low-spin Mott-bipolaronic insulator favored by phonons, where the characteristic features of Mott insulators and bipolarons coexist. The two phases are separated by a sharp boundary along which an intriguing intermediate solution emerges as a kind of compromise between the two solutions.

Compatibility of DFT+U with non-collinear magnetism and spin-orbit coupling within a framework of numerical atomic orbitals

We report the extension of the density-functional theory plus Hubbard U (DFT+U) method to the case of non-collinear magnetism and spin-orbit coupling in a framework of numerical atomic orbitals. Both the Hubbard repulsion term U, and the exchange J parameters are explicitly included and treated separately. The occupation numbers of the localized orbitals belonging to the correlated shell are computed from the projections of the Kohn-Sham eigenfunctions onto a set of non-overlapping, orthogonal, localized projectors. We provide the detailed expressions for the total energy, forces and stresses including the Pulay corrections. Our implementation on the version 5.0 of the siesta package has been validated with simulations carried out in isolated atoms and bulk solids including atoms with a strong spin-orbit coupling.

Non-Centrosymmetric Sr2IrO4 Obtained Under High Pressure.

Sr2IrO4 with strong spin-orbit coupling and Hubbard repulsion (U) hosts Mott insulating states. The similar crystal structure and magnetic and electronic properties, particularly the d-wave gap observed in Sr2IrO4 enhanced the analogies to the cuprate high-Tc superconductor, La2CuO4. The incomplete analogy was due to the lack of broken inversion symmetry phases observed in Sr2IrO4. Here, under high-pressure and high-temperature conditions, we report a noncentrosymmetric Sr2IrO4. The crystal structure and its noncentrosymmetric character were determined by single-crystal X-ray diffraction and high-resolution scanning transmission electron microscopy. The magnetic characterization confirms the Ir4+ with S = 1/2 at low temperature in Sr2IrO4 with magnetic ordering occurring at around 86 K, where a larger moment is observed than the ambient pressure Sr2IrO4. Moreover, the resistivity measurement shows three-dimensional Mott variable-range hopping (VRH) existed in the system. This noncentrosymmetric Sr2IrO4 phase appears to be a unique material that offers a further understanding of high-Tc superconductivity.

Mott Transition in the Hubbard Model on Anisotropic Honeycomb Lattice with Implications for Strained Graphene: Gutzwiller Variational Study.

The modification of interatomic distances due to high pressure leads to exotic phenomena, including metallicity, superconductivity and magnetism, observed in materials not showing such properties in normal conditions. In two-dimensional crystals, such as graphene, atomic bond lengths can be modified by more than 10 percent by applying in-plane strain, i.e., without generating high pressure in the bulk. In this work, we study the strain-induced Mott transition on a honeycomb lattice by using computationally inexpensive techniques, including the Gutzwiller Wave Function (GWF) and different variants of Gutzwiller Approximation (GA), obtaining the lower and upper bounds for the critical Hubbard repulsion (U) of electrons. For uniaxial strain in the armchair direction, the band gap is absent, and electron correlations play a dominant role. A significant reduction in the critical Hubbard U is predicted. Model considerations are mapped onto the tight-binding Hamiltonian for monolayer graphene by the auxiliary Su-Schrieffer-Heeger model for acoustic phonons, assuming zero stress in the direction perpendicular to the strain applied. Our results suggest that graphene, although staying in the semimetallic phase even for extremely high uniaxial strains, may show measurable signatures of electron correlations, such as the band narrowing and the reduction in double occupancies.

Spin-orbital liquids and insulator-metal transitions on the pyrochlore lattice

The two orbital Hubbard model, with the electrons additionally coupled to a complex magnetic background, arises in the pyrochlore molybdates. The background involves local moments Hund's coupled to the electrons, driving double exchange ferromagnetism, and antiferromagnetic (AF) tendency arising from competing superexchange. The key scales include the Hubbard repulsion and the superexchange, both of which can be tuned in these materials. They control the phase transition from a ferromagnetic metal to a spin-glass metal and then to a spin-glass (Mott) insulator. We provide a comprehensive description of the ground state of this model using an unrestricted Hartree-Fock scheme implemented via a simulated annealing procedure and establish the metal-insulator transition line for varying Hubbard interaction and superexchange. The electrons see an effective disorder, due to orbital frustration, already in the ferromagnetic phase. The disorder is further enhanced by antiferromagnetic coupling and the resulting magnetic disorder. As a result, increasing AF coupling shifts the metal-insulator transition to lower Hubbard interaction and gives it an additional ``Anderson'' character. We provide detailed results on the magnetic and orbital correlations, the density of states, and the optical conductivity.

Antiferromagnetic Chern insulator in centrosymmetric systems

An antiferromagnetic Chern insulator (AFCI) can exist if the effect of the time-reversal transformation on the electronic state cannot be compensated by a space group operation. The AFCI state with collinear magnetic order is already realized in noncentrosymmetric honeycomb structures through the Kane-Mele-Hubbard model. In this paper, we demonstrate the existence of the collinear AFCI in a square lattice model which preserves the inversion symmetry. Our study relies on the time-reversal-invariant Harper-Hofstadter-Hubbard model extended by a next-nearest-neighbor hopping term including spin-orbit coupling and a checkerboard potential. We show that an easy $z$-axis AFCI appears between the band insulator at weak and the easy $xy$-plane AF Mott insulator at strong Hubbard repulsion provided the checkerboard potential is large enough. The close similarity between our results and the results obtained for the noncentrosymmetric Kane-Mele-Hubbard model suggests the AFCI as a generic consequence of spin-orbit coupling and strong electronic correlation which exists beyond a specific model or lattice structure. An AFCI with the electronic and the magnetic properties originating from the same strongly interacting electrons is promising candidate for a strong magnetic blue shift of the charge gap below the N\'eel temperature and for realizing the quantum anomalous Hall effect at higher temperatures so that applications for data processing become possible.

Odd-frequency pairing and time-reversal symmetry breaking for repulsive interactions

We study the pairing of fermions by an interaction consisting of a Hubbard repulsion, mimicking a screened Coulomb potential, and a dynamical phonon-mediated attraction. For such interaction, the gap equation allows even- and odd-frequency solutions ${\mathrm{\ensuremath{\Delta}}}_{e}$ and ${\mathrm{\ensuremath{\Delta}}}_{o}$. We show that odd-frequency pairing does not develop within the Eliashberg approximation due to over-critical pair breaking from the self-energy. When vertex corrections are included, the pairing interaction gets stronger, and ${\mathrm{\ensuremath{\Delta}}}_{o}$ can develop. We argue that even in this case keeping the self-energy is still a must as it cancels out the thermal piece in the gap equation. We further argue that ${\mathrm{\ensuremath{\Delta}}}_{o}$ is not affected by Hubbard repulsion and for strong repulsion is comparable to a reduced ${\mathrm{\ensuremath{\Delta}}}_{e}$. The resulting superconducting state is a superposition ${\mathrm{\ensuremath{\Delta}}}_{e}\ifmmode\pm\else\textpm\fi{}i{\mathrm{\ensuremath{\Delta}}}_{o}$, which spontaneously breaks the time-reversal symmetry, despite that the pairing symmetry is an ordinary $s$ wave.

Codebase release 2.0 for ALF (Algorithms for Lattice Fermions)

The Algorithms for Lattice Fermions package provides a general code for the finite-temperature and projective auxiliary-field quantum Monte Carlo algorithm. The code is engineered to be able to simulate any model that can be written in terms of sums of single-body operators, of squares of single-body operators and single-body operators coupled to a bosonic field with given dynamics. The package includes five predefined model classes: SU(N) Kondo, SU(N) Hubbard, SU(N) t-V and SU(N) models with long range Coulomb repulsion on honeycomb, square and N-leg lattices, as well as Z_2Z2 unconstrained lattice gauge theories coupled to fermionic and Z_2Z2 matter. An implementation of the stochastic Maximum Entropy method is also provided. One can download the code from our Git instance at https://git.physik.uni-wuerzburg.de/ALF/ALF/-/tree/ALF-2.0 and sign in to file issues.

The ALF (Algorithms for Lattice Fermions) project release 2.0. Documentation for the auxiliary-field quantum Monte Carlo code

The Algorithms for Lattice Fermions package provides a general code for the finite-temperature and projective auxiliary-field quantum Monte Carlo algorithm. The code is engineered to be able to simulate any model that can be written in terms of sums of single-body operators, of squares of single-body operators and single-body operators coupled to a bosonic field with given dynamics. The package includes five predefined model classes: SU(N) Kondo, SU(N) Hubbard, SU(N) t-V and SU(N) models with long range Coulomb repulsion on honeycomb, square and N-leg lattices, as well as Z_2Z2 unconstrained lattice gauge theories coupled to fermionic and Z_2Z2 matter. An implementation of the stochastic Maximum Entropy method is also provided. One can download the code from our Git instance at https://git.physik.uni-wuerzburg.de/ALF/ALF/-/tree/ALF-2.0 and sign in to file issues.

Many-body localization of 1D disordered impenetrable two-component fermions

We study effects of disorder on eigenstates of 1D two-component fermions with infinitely strong Hubbard repulsion. We demonstrate that the spin-independent (potential) disorder reduces the problem to the one-particle Anderson localization taking place at arbitrarily weak disorder. In contrast, a random magnetic field can cause reentrant many-body localization–delocalization transitions. Surprisingly weak magnetic field destroys one-particle localization caused by not too strong potential disorder, whereas at much stronger fields the states are many-body localized. We present numerical support of these conclusions.

Integer quantum Hall effect of two-component hard-core bosons in a topological triangular lattice

We study the many-body ground states of two-component hardcore bosons in topological triangular lattice models. Utilizing exact diagonalization and density-matrix renormalization group calculations, we demonstrate that at commensurate two-thirds filling per lattice site, two-component bosonic integer quantum hall (BIQH) effect emerges with the associated $\mathbf{K}=\begin{pmatrix} 0 & 1\\ 1 & 0\\ \end{pmatrix}$ matrix under strong intercomponent Hubbard repulsion. The topological nature is further elucidated by (i) a unique ground state degeneracy with a robust spectrum gap, (ii) a quantized topological Chern number matrix $\mathbf{C}=\mathbf{K}^{-1}$, and (iii) two counterpropagating edge branches. Moreover, with increasing nearest-neighbor repulsions, the ground state undergoes a first-order transition from a BIQH liquid to a commensurate solid order.

Effect of transition metal doping on magnetic hardness of CeFe[formula omitted]-based compounds

ThMn12-type ternary cerium alloys with tetragonal structure (Pearson symbol tI26, space group I4/mmm) are considered as promising materials for permanent magnets. In this work, compositions of CeFe11X (s.g. Pmmn, No. 59) and CeFe10X2 (s.g. P4/mmm, No. 123) with all 3d, 4d, and 5d transition metal substitutions are considered. Since many previous studies have focused on the CeFe11Ti compound, this particular case became the starting point of our considerations and we gave it special attention. We first determined the optimal symmetry of the simplest CeFe11Ti structure model. We then observed that the calculated magnetocrystalline anisotropy energy (MAE) correlates with the magnetic moment, which in turn strongly depends on the choice of the exchange–correlation potential. MAE, magnetic moments, and magnetic hardness were determined for all compositions considered. Moreover, the calculated dependence of the MAE on the spin magnetic moment allowed us to predict the upper limits of the MAE. We also showed that it does not depend on the choice of the exchange–correlation potential form. The economically justifiable compositions with the highest magnetic hardness values are CeFe11W, CeFe10W2, CeFe11Mn, CeFe10Mn2, CeFe11Mo, CeFe10Mo2, and CeFe10Nb2. However, calculations suggest that, like CeFe12, these compounds are not chemically stable and could require additional treatments to stabilize the composition. Further alloying of the selected compositions with light elements embedded in interstitial positions confirms the positive effect of such dopants on hard magnetic properties. Subsequent calculations performed for comparison for selected isostructural La-based compounds lead to similar MAE results as for Ce-based compounds, suggesting a secondary effect of 4f electrons. Our preliminary results obtained using the intra-atomic Hubbard repulsion term showed a relatively small difference for CeFe12 compared to the results without this correction. Calculations were performed using the full-potential local-orbital electronic structure code FPLO18, whose unique fully relativistic implementation of the fixed spin moment method allowed us to calculate the MAE dependence of the magnetic moment.

Ground-state properties of the narrowest zigzag graphene nanoribbon from quantum Monte Carlo and comparison with density functional theory.

By means of quantum Monte Carlo (QMC) calculations from first-principles, we study the ground-state properties of the narrowest zigzag graphene nanoribbon with an infinite linear acene structure. We show that this quasi-one-dimensional system is correlated and its ground state is made of localized π electrons whose spins are antiferromagnetically ordered. The antiferromagnetic (AFM) stabilization energy [36(3) meV per carbon atom] and the absolute magnetization [1.13(0.11) μB per unit cell] predicted by QMC are sizable, and they suggest the survival of antiferromagnetic correlations above room temperature. These values can be reproduced to some extent by density functional theory (DFT) within the DFT+U framework or by using hybrid functionals. Based on our QMC results, we then provide the strength of Hubbard repulsion in DFT+U suitable for this class of systems.

Metals, fractional metals, and superconductivity in rhombohedral trilayer graphene

Combining mean-field and renormalization group analyses, here we unveil the nature of recently observed superconductivity and parent metallic states in chemically doped rhombohedral trilayer graphene, subject to external electric displacement fields ($D$) [H. Zhou, \emph{et al.}, Nature (London) {\bf 598}, 434 (2021)]. We argue that close to the charge neutrality, on site Hubbard repulsion favors layer antiferromagnet, which when combined with the $D$-field induced layer polarization, produces a spin-polarized, but valley-unpolarized half-metal, conducive to the nucleation of spin-triplet $f$-wave pairing (SC2). At larger doping valence bond order emerges as a prominent candidate for isospin coherent paramagent, boosting condensation of spin-singlet Cooper pairs in the $s$-wave channel (SC1), manifesting a "selection rule" among competing orders. Responses of these paired states to displacement and in-plane magnetic fields show qualitative similarities with experimental observation. With the onset of the quantum anomalous Hall order, the valley degeneracy of half-metal gets lifted, forming a quarter-metal at lower doping [H. Zhou, \emph{et al.}, Nature (London) {\bf 598}, 429 (2021)].