We study the phase diagram of the ionic Hubbard model (IHM) at half-filling using dynamical mean field theory (DMFT), with two impurity solvers, namely, iterated perturbation theory (IPT) and continuous time quantum Monte Carlo (CTQMC). The physics of the IHM is governed by the competition between the staggered potential $Δ$ and the on-site Hubbard U. In both the methods we find that for a finite $Δ$ and at zero temperature, anti-ferromagnetic (AFM) order sets in beyond a threshold $U=U_{AF}$ via a first order phase transition below which the system is a paramagnetic band insulator. Both the methods show a clear evidence for a transition to a half-metal phase just after the AFM order is turned on, followed by the formation of an AFM insulator on further increasing U. We show that the results obtained within both the methods have good qualitative and quantitative consistency in the intermediate to strong coupling regime. On increasing the temperature, the AFM order is lost via a first order phase transition at a transition temperature $T_{AF}(U, Δ)$ within both the methods, for weak to intermediate values of U/t. But in the strongly correlated regime, where the effective low energy Hamiltonian is the Heisenberg model, IPT is unable to capture the thermal (Neel) transition from the AFM phase to the paramagnetic phase, but the CTQMC does. As a result, at any finite temperature T, DMFT+CTQMC shows a second phase transition (not seen within DMFT+IPT) on increasing U beyond $U_{AF}$. At $U_N > U_{AF}$, when the Neel temperature $T_N$ for the effective Heisenberg model becomes lower than T, the AFM order is lost via a second order transition. In the 3-dimensonal parameter space of $(U/t,T/t,Δ/t)$, there is a line of tricritical points that separates the surfaces of first and second order phase transitions.
We derive an effective spin Hamiltonian for the one-dimensional half-filled asymmetric ionic Hubbard model with alternating on-site interaction in the limit of strong repulsion. It is shown that the effective Hamiltonian is that of a spin $S=1/2$ anisotropic $XXZ$ Heisenberg chain with alternating next-nearest-neighbor and three-spin couplings in the presence of a uniform and a staggered magnetic field.
The interaction-driven insulator-to-metal transition has been reported in the ionic Hubbard model (IHM) for moderate interaction $U$, while its metallic phase only occupies a narrow region in the phase diagram. To explore the enlargement of the metallic regime, we extend the ionic Hubbard model to two coupled layers and study the interplay of interlayer hybridization $V$ and two types of intralayer staggered potentials $Δ$: one with the same (in-phase) and the other with a $π$-phase shift (anti-phase) potential between layers. Our determinant Quantum Monte Carlo (DQMC) simulations at lowest ac…
We study quantum phase transitions by measuring the bond energy, the number density, and the half-chain entanglement entropy in the one-dimensional ionic Hubbard model. By performing the infinite density matrix renormalization group with matrix product operator, we obtain ground states as the canonical form of matrix product states. Depending on the chemical potential and the staggered potential, the number density and the half-chain entanglement entropy shows clear signatures of the Mott transition. Our results confirm the success of the matrix product operator method for investigation of iti…
We employ the dynamical mean field approximation to study the effects of ionic potential ($Δ$) on the square lattice Hubbard model. At half-filling when the staggered potential ($Δ$) dominates the on-site Hubbard interaction ($U$), the system is in the band insulator phase. We find that competition between $U$ and $Δ$ can suppress the gap to zero and leading to an intermediate metallic region. At the large-$U$ limit, we identify a Mott insulator phase where the gap opens again and increases upon increasing the Hubbard interaction U. For $U\leq 9t$ and $Δ\approx 0$ the phase of the system is me…
We present a numerical study of the charge dynamical structure factor N(k,omega) of a one-dimensional (1D) ionic Hubbard model in the Mott insulator phase. We show that the low-energy spectrum of N(k,omega) is expressed in terms of the spin operators for the spin degrees of freedom. Numerical results of N(k,omega) for the spin degrees of freedom, obtained by the Lanczos diagonalization method, well reproduce the low-energy spectrum of N(k,omega) of the 1D ionic Hubbard model. In addition, we show that these spectral peaks probe the dispersion of the spin-singlet excitations of the system and a…
We demonstrate that supervised machine learning (ML) with entanglement spectrum can give useful information for constructing phase diagram in the half-filled one-dimensional extended Hubbard model. Combining ML with infinite-size density-matrix renormalization group, we confirm that bond-order-wave phase remains stable in the thermodynamic limit.
Phase Transition in a One-Dimensional Extended Peierls-Hubbard Model with a Pulse of Oscillating Electric Field: II. Linear Behavior in Neutral-to-Ionic Transition
We investigate the antiferromagnetically ordered state in the half-filled Hubbard model on the Socolar dodecagonal tiling. When the interaction is introduced, the staggered magnetizations suddenly appear, which results from the existence of the macroscopically degenerate states in the tightbinding model. The increase of the interaction strength monotonically increases the magnetizations although its magnitude depends on the local environments. Magnetization profile is discussed in the perpendicular space. The similarity and difference are also addressed in magnetic properties in the Hubbard mo…
We present a highly parallelisable scheme for treating functional Renormalisation Group equations which incorporates a quasi-particle-based feedback on the flow and provides direct access to real-frequency self-energy data. This allows to map out the boundaries of Fermi-liquid regimes and to study the effect of quasi-particle degradation near Fermi liquid instabilities. As a first application, selected results for the two-dimensional half-filled perfectly nested Hubbard model are shown.
We investigate the local moment formation in the half-filled SU($N$) Hubbard model under a staggered ionic potential. As the Hubbard $U$ increases, the charge fluctuations are suppressed and eventually frozen when $U$ is above a critical value $U_c$, marking the development of well-defined local moment with integer $m$ fermions on the A-sublattice and $(N-m)$ fermions on the B-sublattice, respectively. We obtain an analytical solution for $U_c$ for the paramagnetic ground state within the variational Gutzwiller approximation and renormalized mean field theory. For large $N$, $U_c$ is found to …
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…
Unconventional phases often occur where two competing mechanisms compensate. An excellent example is the ionic Hubbard model where the alternating local potential $δ$, favoring a band insulator (BI), competes with the local repulsion $U$, favoring a Mott insulator (MI). By continuous unitary transformations we derive effective models in which we study the softening of various excitons. The softening signals the instability towards new phases that we describe on the mean-field level. On increasing $U$ from the BI in two dimensions, we find a bond-ordered phase breaking orientational symmetry du…
In this paper we investigate effects of a lattice dimension on strongly correlated electronic systems at $T=0 K$. The model for numerical calculations is formalized in terms of the integral equations which were obtained previously for the half -- filled paramagnetic Hubbard model. The assumption that all relevant functions of the system have a magnitude dependence of momentus vectors makes ultimately possible treating a lattice dimension $D$ as an external parameter. We here submit for consideration the number of doubly occupied lattice sites, the electronic density of states, and the momentum…
The magnetic properties and Mott transition of the half-filled Hubbard model on the 1/5 depleted square lattice with frustration is studied at zero temperature by the variational cluster approximation. The $(π,π)$ Néel ordering (AF) is stable in a wide region of the phase diagram and almost completely veils the non-magnetic Mott transition for the unfrustrated case. However, AF is severely suppressed by the frustration and even with moderate frustrations the non-magnetic Mott transition takes place in the range where the intra-dimer hoppings are larger than the intra-plaquette hoppings.
利用自洽的Hartree-Fock近似研究了扩展的$t$ - $t'$哈伯德模型中各种条纹相的相对稳定性。人们发现，一个负的比例的次近邻跳跃$t'/t<0$驱逐反铁磁畴的空穴，并加强条纹秩序。因此，半填充的条纹不仅容纳空穴，而且重新分布空穴，从而获得动能，并且这些条纹在适合于YBa $_2$ Cu $_3$ O $_{6+δ}$的$t'/t\simeq -0.3$的区域中接管。
By the example of the Hubbard model we analytically and numerically examine the formating and coexisting of localized electron--electron pairs (doublons) and localized electron--hole pairs (Frenkel--type excitons) . Here we demonstrate that at a variation of the on-site Coulomb repulsion U there occurs a quantum transition from the doublon to the exciton regime that is conditioned by the low-energy effective hybridization of the valence and conductivity subbands. We calculate momentum distribution functions and electronic spectrum functions for different U, which reveal topologically nontrivia…
The electronic system of the 1D Hubbard model is not stable due to Peierls instability; the correlations are strong even for the weak Coulomb interaction. The resulting strongly correlated state without Landau quisi--particle excitations is known as the Luttinger liquid. Critical exponents of a power--law dependence of correlation functions at low energies differ substantially for the Luttinger and Fermi liquids. In this paper we evaluate two critical exponents that define non--trivial behavior of the density of electronic states at low frequences and the momentum distribution of the occupatio…
