We investigated the effects of mass imbalance on the metal-insulator phase diagram in the half-filled ionic Hubbard model using dynamical mean field theory (DMFT) and the equations of motion (EOM) method to solve the impurity problem. Our results show that the band insulator region changes less significantly compared to the Mott insulator region, while the metallic region shrinks as the mass imbalance increases. Additionally, the staggered charge density was calculated and analyzed for various values of mass imbalance, providing further insight into the critical Coulomb interaction values that govern phase transitions.
We investigated the effects of mass imbalance on the metal-insulator phase diagram in the half-filled ionic Hubbard model using dynamical mean field theory (DMFT) and the equations of motion (EOM) method to solve the impurity problem. Our results show that the band insulator region changes less significantly compared to the Mott insulator region, while the metallic region shrinks as the mass imbalance increases. Additionally, the staggered charge density was calculated and analyzed for various values of mass imbalance, providing further insight into the critical Coulomb interaction values that govern phase transitions.
The Mott - Hubbard metal - insulator transition in the half-filled mass imbalanced ionic Hubbard model is investigated using the two-site dynamical mean field theory. We find that for a fixed mass imbalanced parameter r the critical interaction Uc increases when the ionic energy Δ is increased. In the other hand, for a fixed Δ, Uc decreases with increasing the mass imbalance. We also show the existence of BI phase in the system for the case Δ=0, U=0 and calculate the staggered charge density nB−nA as a function of the interaction for different values of the mass imbalance. Our results in the limiting cases (r=1; Δ=0 or/and Δ=0; r=1) are in good agreement with those obtained from full dynamical mean field theory.
We investigate the effects of Coulomb disorder on the half-filled ionic Hubbard model within the framework of dynamical mean-field theory (DMFT), using the equation-of-motion method as the impurity solver, combined with typical medium theory (TMT). In contrast to conventional disordered Hubbard models, the ionic Hubbard model contains a staggered ionic potential that introduces additional competition between band-insulating and correlation-driven insulating tendencies. We analyze how this ionic potential modifies the electronic phases induced by Coulomb disorder through the arithmetic and geometric averages of the local density of states. In the absence of disorder, the system exhibits metallic (M), Mott-insulating (MI), and band-insulating (BI) phases. When Coulomb disorder is introduced, Anderson-insulating (AI) behavior and localized states (LS) inside the Mott gap are also observed. In particular, the LS regime appears between the metallic and Mott-insulating phases at small ionic potentials, whereas the AI regime develops for sufficiently large values of the Coulomb interaction and ionic potential. Our results show that the interplay between ionic potential, electron correlation, and disorder substantially influences the localization behavior and insulating characteristics of the ionic Hubbard model.
A detailed study of electronic phase transitions in the ionic Hubbard model at half filling is presented. Within the dynamical mean field approximation a series of transitions from the band insulator via a metallic state to a Mott--Hubbard insulating phase is found at intermediate values of the one-body potential $\ensuremath{\Delta}$ with increasing the Coulomb interaction U. We obtain a critical region in which the metallic phase disappears and a coexistence phase between the band and the Mott insulating state sets in. Our results are consistent with those obtained at low dimensions, thus they provide a concrete description for the charge degrees of freedom of the ionic Hubbard model.
We study the metal–insulator transitions in the half-filled Anderson–Hubbard model with mass imbalance by the typical medium theory using the equation of motion method as an impurity solver. The nonmagnetic ground state phase diagram of the system with mass imbalance is constructed numerically. In addition to the three phases showed up in the balanced case, the phase diagram of the mass imbalanced case contains a spin-selective localized phase, where one spin component is metallic while the other spin component is insulating. We find that if one increases the mass imbalance the metal region in the phase diagram is reduced, while both Anderson and Mott insulator regions are enlarged.
In this thesis, several aspects of correlation effects in band insulators that were hitherto not addressed, both in equilibrium and non-equilibrium, are studied using the Ionic Hubbard model (IHM) at half-filling and Dynamical mean-field theory (DMFT). The IHM is an extension of the Hubbard model on a bipartite lattice with a staggered on-site “ionic potential Δ added in. The Hubbard model by itself is a tight-binding model of electrons hopping between (orbitals localized on) lattice sites, with amplitudes t and t’ for first neighbor and second neighbor hopping respectively, together with a coulomb repulsion energy cost of U for double occupancy (i.e., with both up and down spin electrons) at any lattice site. The studies in this thesis address strong correlation effects in this model using DMFT techniques which map the lattice problem to a self consistently embedded quantum impurity problem. The impurity problem itself is solved using state of the art continuous time quantum monte-carlo (CTQMC) techniques (Ch.s 3 and 4) as well as the somewhat simpler Iterated Perturbation Theory (IPT) (Ch.s 3, 5 and 6).
Chapter 3 of the thesis is devoted to a detailed analysis of the properties of the half-filled t-U-Δ IHM (i.e., with t’=0) on a Bethe lattice of infinite connectivity. It is shown conclusively here that for a finite Δ and at zero temperature (T=0), the IHM has a first order transition from the Band Insulator (BI) phase to an antiferromagnetic insulating (AFI) phase at a threshold U = UAF (which increases with Δ) such that the BI to AFI transition preempts the transition from the BI to the correlation induced paramagnetic metallic (PM) phase. Evidence is also presented for a quantum transition to a sliver of half-metal (HM) phase just after the AF order turns on, followed by a return to the AFI phase on further increasing U. With increasing T, the AF order is lost via a first-order transition for weak to intermediate U/t. In the strongly correlated regime, where the effective low-energy Hamiltonian is the Heisenberg model, the transition from the AFI to the paramagnetic Mott insulating phase (adiabatically connected to the BI phase) is of second order. As T increases, the range of U over which the AF order is stable shrinks, collapsing eventually to a line of tricritical points that separates the surfaces of first- and second-order phase transitions in the T-U-Δ space.
In Chapter 4 of the thesis the t-t’-U-Δ IHM on a square lattice is studied using DMFT+CTQMC. It is shown here that the presence of t’ frustrates the AF order for weak to intermediate correlations, resulting in the stabilization of the correlation induced PM phase over a broad region of the parameter space, although the AFI is always the stable phase for large enough U. In the intermediate coupling regimes, two other interesting phases show up as a result of the competition among U, Δ and t’ : a Ferrimagnetic metallic (FM) phase which has non-zero values of the uniform as well as staggered magnetization; and even more interesting, an…
The Quantum Monte Carlo simulations of the ionic Hubbard model on a two-dimensional square lattice at half filling were performed. The method based on the direct-space, proposed by Suzuki and al., Hirsch and al., was used. Cycles of increasing and decreasing values of the Coulomb interaction $ U $ were performed for fixed temperature ($ kT=0.01 $). Results indicate that, at low temperature, the two insulator phases are separated by a metallic phase for weak to intermediate values of the staggered potential $ Δ$. For large Coulomb repulsion the system is in a Mott insulator with an antiferromagnetism order. On increasing and decreasing the Coulomb interaction $ U $ the metal-Mott insulator transition shows an hysteresis phenomenon while the metal-band insulator transition is continue. For large $ Δ$ it seems that the metallic region shrinks to a single metallic point. However, the band insulator to the Mott insulator transition is not direct for the studied model. A phase diagram is drawn for the temperature $ kT=0.01 $. For $ Δ=0.5 $ cycles of increasing and decreasing temperature were programmed for different values of the Coulomb interaction $ U $ . A behaviour change appears for $ U\simeq 1.75 $. This suggests that a crossover line divides the metallic region of the phase diagram.