Enhanced coherent dynamics near a transition between neutral quantum-paraelectric and ionic ferroelectric phases in the quantum Blume-Emery-Griffiths model

Nonequilibrium dynamics are studied near the quantum phase transition point in the one-dimensional quantum Blume-Emery-Griffiths model. Its pseudo-spin component $S^z$ represents an electric polarization, and $(S^z)^2$ corresponds to ionicity, in mixed-stack charge-transfer complexes that exhibit a transition between neutral quantum-paraelectric and ionic ferroelectric (or antiferroelectric) phases. The time-dependent Schr\"odinger equation is solved for the exact many-body wave function in the quantum paraelectric phase. After impact force is introduced on a polarization locally in space and time, polarizations and ionicity coherently oscillate. The oscillation amplitudes are large near the quantum phase transition point. The energy supplied by the impact flows linearly into these oscillations, so that the nonequilibrium behavior is uncooperative.Comment: 6 pages, 4 figures, accepted for publication in Phys. Rev.

Phase Transition in a One-Dimensional Extended Peierls-Hubbard Model with a Pulse of Oscillating Electric Field: III. Interference Caused by a Double Pulse

In order to study consequences of the differences between the ionic-to-neutral and neutral-to-ionic transitions in the one-dimensional extended Peierls-Hubbard model with alternating potentials for the TTF-CA complex, we introduce a double pulse of oscillating electric field in the time-dependent Schr\"odinger equation and vary the interval between the two pulses as well as their strengths. When the dimerized ionic phase is photoexcited, the interference effect is clearly observed owing to the coherence of charge density and lattice displacements. Namely, the two pulses constructively interfere with each other if the interval is a multiple of the period of the optical lattice vibration, while they destructively interfere if the interval is a half-odd integer times the period, in the processes toward the neutral phase. The interference is strong especially when the pulse is strong and short because the coherence is also strong. Meanwhile, when the neutral phase is photoexcited, the interference effect is almost invisible or weakly observed when the pulse is weak. The photoinduced lattice oscillations are incoherent due to random phases. The strength of the interference caused by a double pulse is a key quantity to distinguish the two transitions and to evaluate the coherence of charge density and lattice displacements.Comment: 16 pages, 8 figure

Phase diagram of the excitonic insulator

Motivated by recent experiments, which give strong evidence for an excitonic insulating phase in $\rm TmSe_{0.45}Te_{0.55}$, we developed a scheme to quantitatively construct, for generic two-band models, the phase diagram of an excitonic insulator. As a first application of our approach, we calculated the phase diagram for an effective mass two-band model with long-range Coulomb interaction. The shielded potential approximation is used to derive a generalized gap equation controlling for positive (negative) energy gaps the transition from a semi-conducting (semi-metallic) phase to an insulating phase. Numerical results,obtained within the quasi-static approximation, show a steeple-like phase diagram in contrast to long-standing expectations.Comment: 2 pages, 1 figure, SCES'05, accepted for publication in Physica

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

Dynamics of charge density and lattice displacements after the neutral phase is photoexcited is studied by solving the time-dependent Schr\"odinger equation for a one-dimensional extended Peierls-Hubbard model with alternating potentials. In contrast to the ionic-to-neutral transition studied previously, the neutral-to-ionic transition proceeds in an uncooperative manner as far as the one-dimensional system is concerned. The final ionicity is a linear function of the increment of the total energy. After the electric field is turned off, the electronic state does not significantly change, roughly keeping the ionicity, even if the transition is not completed, because the ionic domains never proliferate. As a consequence, an electric field with frequency just at the linear absorption peak causes the neutral-to-ionic transition the most efficiently. These findings are consistent with the recent experiments on the mixed-stack organic charge-transfer complex, TTF-CA. We artificially modify or remove the electron-lattice coupling to discuss the origin of such differences between the two transitions.Comment: 17 pages, 9 figure

Charge ordering in \theta-(BEDT-TTF)2RbZn(SCN)4: Cooperative effects of electron correlations and lattice distortions

Combined effects of electron correlations and lattice distortions are investigated on the charge ordering in \theta-(BEDT-TTF)2RbZn(SCN)4 theoretically in a two-dimensional 3/4-filled extended Hubbard model with electron-lattice couplings. It is known that this material undergoes a phase transition from a high-symmetry metallic state to a low-symmetry insulating state with a horizontal-stripe charge order (CO) by lowering temperature. By means of the exact-diagonalization method, we show that electron-phonon interactions are crucial to stabilize the horizontal-stripe CO and to realize the low-symmetry crystal structure.Comment: 7 peges, 7 figures, accepted for publication in Phys. Rev.

Photoinduced coherent oscillations in the one-dimensional two-orbital Hubbard model

We study photoinduced ultrafast coherent oscillations originating from orbital degrees of freedom in the one-dimensional two-orbital Hubbard model. By solving the time-dependent Schr\"odinger equation for the numerically exact many-electron wave function, we obtain time-dependent optical response functions. The calculated spectra show characteristic coherent oscillations that vary with the frequency of probe light. A simple analysis for the dominant oscillating components clarifies that these photoinduced oscillations are caused by the quantum interference between photogenerated states. The oscillation attributed to the Raman-active orbital excitations (orbitons) clearly appears around the charge-transfer peak.Comment: 5 pages, 5 figure

Nonequilibrium Green's-Function Approach to the Suppression of Rectification at Metal--Mott-Insulator Interfaces

Suppression of rectification at metal--Mott-insulator interfaces, which is previously shown by numerical solutions to the time-dependent Schr\"odinger equation and experiments on real devices, is reinvestigated theoretically by nonequilibrium Green's functions. The one-dimensional Hubbard model is used for a Mott insulator. The effects of attached metallic electrodes are incorporated into the self-energy. A scalar potential originating from work-function differences and satisfying the Poisson equation is added to the model. For the electron density, we decompose it into three parts. One is obtained by integrating the local density of states over energy to the midpoint of the electrodes' chemical potentials. The others, obtained by integrating lesser Green's functions, are due to the couplings with the electrodes and correspond to an inflow and an outflow of electrons. In Mott insulators, incoming electrons and holes are extended over the whole system, avoiding further accumulation of charge relative to the case without bias. This induces collective charge transport and results in the suppression of rectification.Comment: 18 pages, Figs. 1(b), 2, and 8 replaced. Corrected typo

Mott insulating state in a quarter-filled two-orbital Hubbard chain with different bandwidths

We investigate the ground-state properties of the one-dimensional two-band Hubbard model with different bandwidths. The density-matrix renormalization group method is applied to calculate the averaged electron occupancies $n$ as a function of the chemical potential $\mu$. Both at quarter and half fillings, "charge plateaux" appear in the $n$-$\mu$ plot, where $d\mu/dn$ diverges and the Mott insulating states are realized. To see how the orbital polarization in the one-quarter charge plateau develops, we apply the second-order perturbation theory from the strong-coupling limit at quarter filling. The resultant Kugel-Khomskii spin-orbital model includes a $magnetic$ field coupled to orbital pseudo-spins. This field originates from the discrepancy between the two bandwidths and leads to a finite orbital pseudo-spin magnetization.Comment: 4 pages, 2 figures, Proceedings of LT2

Nonequilibrium transport and optical properties of model metal--Mott-insulator--metal heterostructures

Electronic properties of heterostructures in which a finite number of Mott-insulator layers are sandwiched by semi-infinite metallic leads are investigated by using the dynamical-mean-field method combined with the Keldysh Green's function technique to account for the finite bias voltage between the leads. Current across the junction is computed as a function of bias voltage. Electron spectral functions in the interacting region are shown to evolve by an applied bias voltage. This effect is measurable by photoemission spectroscopy and scanning tunneling microscopy. Further predictions are made for the optical conductivity under a bias voltage as a possible tool to detect a deformed density of states. A general discussion of correlated-electron based heterostructures and future prospect is given.Comment: 11 pages, 11 figures, published versio