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.
The Kondo and periodic Anderson models describe many of the qualitative features of local moments coupled to a conduction band, and thereby the physics of materials such as the heavy fermions. In particular, when the exchange coupling
J or hybridization
V between the moments and the electrons of the metallic band is large, singlets form, quenching the magnetism. In the opposite, small
J or
V, limit, the moments survive and the conduction electrons mediate an effective interaction which can trigger long-range, often antiferromagnetic order. In the case of the Kondo model, where the moments are described by local spins, Nozi\`eres considered the possibility that the available conduction electrons within the Kondo temperature of the Fermi surface would be insufficient in number to accomplish the screening. Much effort in the literature has been devoted to the study of the temperature scales in the resulting ``exhaustion'' problem and how the ``coherence temperature'' where a heavy Fermi liquid forms is related to the Kondo temperature. In this paper, we study a version of the periodic Anderson model in which some of the conduction electrons are removed in a way which avoids the fermion sign problem and hence allows low-temperature quantum Monte Carlo simulations which can access both singlet formation and magnetic ordering temperature scales. We are then able to focus on a somewhat different aspect of exhaustion physics than previously considered: the effect of dilution on the critical
V for the singlet-antiferromagnetic transition.
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 $\mathrm{\ensuremath{\Delta}}$: one with the same (in-phase) and the other with a $\ensuremath{\pi}$-phase shift (antiphase) potential between layers. Our determinant quantum Monte Carlo (DQMC) simulations at lowest accessible temperatures demonstrate that the interaction-driven metallic phase between Mott and band insulators expands in the $\mathrm{\ensuremath{\Delta}}\text{\ensuremath{-}}V$ phase diagram of bilayer IHM only for in-phase ionic potentials; while antiphase potential always induces an insulator with charge density order. This implies possible further extension of the ionic Hubbard model from the bilayer case here to a realistic three-dimensional model.
We investigate the symmetric periodic Anderson model (PAM) on a three-dimensional cubic lattice with nearest-neighbor hopping and hybridization matrix elements. Using Gutzwiller's variational method and the Hubbard-III approximation (which corresponds to an exact solution of the appropriate Falicov-Kimball model in infinite dimensions) we demonstrate the existence of a quantum critical point at zero temperature. Below a critical value
Vc of the hybridization (or above a critical interaction
Uc) the system is an insulator in Gutzwiller's and a semimetal in Hubbard's approach, whereas above
Vc (below
Uc) it behaves like a metal in both approximations. These predictions are compared with the density of states of the d and f bands calculated from quantum Monte Carlo and numerical renormalization group calculations. Our conclusion is that the half-filled symmetric PAM contains a metal-semimetal transition, not a metal-insulator transition as has been suggested previously.
The determinant quantum Monte Carlo (DQMC) method is used to study the effect of nonzero hopping
tf in the ``localized''
f band of the periodic Anderson model (PAM) in two dimensions. The low-temperature properties are determined in the plane of interband hybridization
V and
tf at fixed
Uf and half filling, including the case when the sign of
tf is opposite to that of the conduction band
td. For
tf and
td of the same sign and when
tf/td>(V/4td)2, the noninteracting system is metallic. We show that a remnant of the band insulator to metal line at
Uf=0 persists in the interacting system, manifesting itself as a maximal tendency toward antiferromagnetic correlations at low temperature. In this ``optimal''
tf region, short-range (e.g., near-neighbor) and long-range spin correlations develop at similar temperatures and have comparable magnitude. Both observations are in stark contrast to the situation in the widely studied PAM (
tf=0) and single-band Hubbard model, where short-range correlations are stronger and develop at higher temperature. The effect that finite
tf has on Kondo screening is investigated by considering the evolution of the local density of states for selected
tf as a function of
V. We use mean-field theory as a tool to discriminate those aspects of the physics that are genuinely many-body in character.
We study the phase diagram of the ionic Hubbard model (IHM) at half filling on a Bethe lattice of infinite connectivity 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 ionic potential $\mathrm{\ensuremath{\Delta}}$ and the on-site Hubbard
U. We find that for a finite $\mathrm{\ensuremath{\Delta}}$ and at zero temperature, long-range antiferromagnetic (AFM) order sets in beyond a threshold
U=UAF via a first-order phase transition. For
U smaller than
UAF the system is a correlated band insulator. Both methods show a clear evidence for a quantum transition to a half-metal (HM) 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 methods have good qualitative and quantitative consistency in the intermediate-to-strong-coupling regime at zero temperature as well as at finite temperature. On increasing the temperature, the AFM order is lost via a first-order phase transition at a transition temperature ${T}_{AF}(U,\mathrm{\ensuremath{\Delta}})$ [or, equivalently, on decreasing
U below ${U}_{AF}(T,\mathrm{\ensuremath{\Delta}})$], within both methods, for weak to intermediate values of
U/t. 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. At a finite temperature
T,DMFT+CTQMC shows a second phase transition (not seen within
DMFT+IPT) on increasing
U beyond
UAF. At
UN>UAF, when the Neel temperature
TN for the effective Heisenberg model becomes lower than
T, the AFM order is lost via a second-order transition. For $U\ensuremath{\gg}\mathrm{\ensuremath{\Delta}}, {T}_{N}\ensuremath{\sim}{t}^{2}/U(1\ensuremath{-}{x}^{2})$, where $x=2\mathrm{\ensuremath{\Delta}}/U$ and thus
TN increases with increase in $\mathrm{\ensuremath{\Delta}}/U$. In the three-dimensional parameter space of $(U/t,\phantom{\rule{0.28em}{0ex}}T/t,\phantom{\rule{4.pt}{0ex}}\text{and}\phantom{\rule{4.pt}{0ex}}\mathrm{\ensuremath{\Delta}}/t)$, as
T increases, the surface of first-order transition at ${U}_{AF}(T,\mathrm{\ensuremath{\Delta}})$ and that of the second-order transition at ${U}_{N}(T,\mathrm{\ensuremath{\Delta}})$ approach each other, shrinking the range over which the AFM order is stable. There is a line of tricritical points that separates the surfaces of first- and second-order phase transitions.