Ab-Initio Calculation of the Metal-Insulator Transition in Sodium rings and chains and in mixed Sodium-Lithium systems

We study how the Mott metal-insulator transition (MIT) is influenced when we deal with electrons with different angular momenta. For lithium we found an essential effect when we include $p$-orbitals in the description of the Hilbert space. We apply quantum-chemical methods to sodium rings and chains in order to investigate the analogue of a MIT, and how it is influenced by periodic and open boundaries. By changing the interatomic distance we analyse the character of the many-body wavefunction and the charge gap. In the second part we mimic a behaviour found in the ionic Hubbard model, where a transition from a band to a Mott insulator occurs. For that purpose we perform calculations for mixed sodium-lithium rings. In addition, we examine the question of bond alternation for the pure sodium system and the mixed sodium-lithium system, in order to determine under which conditions a Peierls distortion occurs.Comment: 8 pages, 7 figures, accepted Eur. J. Phys.

Dielectric catastrophe at the Mott transition

We study the Mott transition as a function of interaction strength in the half-filled Hubbard chain with next-nearest-neighbor hopping t' by calculating the response to an external electric field using the Density Matrix Renormalization Group. The electric susceptibility chi diverges when approaching the critical point from the insulating side. We show that the correlation length xi characterizing this transition is directly proportional to fluctuations of the polarization and that chi ~ xi^2. The critical behavior shows that the transition is infinite-order for all t', whether or not a spin gap is present, and that hyperscaling holds.Comment: 4 pages, 4 eps figures, REVTe

From band insulator to Mott insulator in one dimension

We derive the phase diagram for the one-dimensional model of a ferroelectric perovskite recently introduced by Egami, Ishihara and Tachiki [Science, {\bf 261}, 1307 (1993)]. We show that the interplay between covalency, ionicity and strong correlations results in a spontaneously dimerized phase which separates the weak-coupling band insulator from the strong-coupling Mott insulator. The transition from the band insulator to the dimerized phase is identified as an Ising critical point. The charge gap vanishes at this single point with the optical conductivity diverging as $\sigma(\omega)\sim \omega^{-3/4}$. The spin excitations are gapless above the second transition to the Mott insulator phase.Comment: 4 pages LaTex (RevTex) and 1 postscript figure included by eps

Effect of Electron Correlation on the Bragg Reflection

We study the effect of correlation on the Bragg reflection in the 3D electron gas, the 1D Luttinger liquid, and the 1D Hubbard model in an alternating periodic potential at half-filling. In the last system, we suggest a Luttinger-liquid-type quasi-metallic state in the crossover region from the band insulator to the Mott insulator. We explain the appearance of this state in terms of the incompatibility of the Bragg reflection with the concept of Luttinger liquids.Comment: 4 pages, 3 figure

Phase diagram of the Hubbard chain with two atoms per cell

We obtain the quantum phase diagram of the Hubbard chain with alternating on-site energy at half filling. The model is relevant for the ferroelectric perovskites and organic mixed-stack donor-acceptor crystals. For any values of the parameters, the band insulator is separated from the Mott insulator by a dimer phase. The boundaries are determined accurately by crossing of excited levels with particular discrete symmetries. We show that these crossings coincide with jumps of charge and spin Berry phases with a clear geometrical meaning.Comment: 5 pages including 2 figures To be published in Phys. Rev. B (Rapid Communications

Charge dynamics in the Mott insulating phase of the ionic Hubbard model

We extend to charge and bond operators the transformation that maps the ionic Hubbard model at half filling onto an effective spin Hamiltonian. Using these operators we calculate the amplitude of the charge density wave in different dimensions. In one dimension, the charge-charge correlations at large distance d decay as 1/(d^3 ln^{3/2}d), in spite of the presence of a charge gap, as a consequence of remaining charge-spin coupling. Bond-bond correlations decay as (-1)^d 1/(d ln^{3/2}d) as in the usual Hubbard model.Comment: 4 pages, no figures, submitted to Phys. Rev. B printing errors corrected and some clarifications adde

A quantum Monte Carlo study of the one-dimensional ionic Hubbard model

Quantum Monte Carlo methods are used to study a quantum phase transition in a 1D Hubbard model with a staggered ionic potential (D). Using recently formulated methods, the electronic polarization and localization are determined directly from the correlated ground state wavefunction and compared to results of previous work using exact diagonalization and Hartree-Fock. We find that the model undergoes a thermodynamic transition from a band insulator (BI) to a broken-symmetry bond ordered (BO) phase as the ratio of U/D is increased. Since it is known that at D = 0 the usual Hubbard model is a Mott insulator (MI) with no long-range order, we have searched for a second transition to this state by (i) increasing U at fixed ionic potential (D) and (ii) decreasing D at fixed U. We find no transition from the BO to MI state, and we propose that the MI state in 1D is unstable to bond ordering under the addition of any finite ionic potential. In real 1D systems the symmetric MI phase is never stable and the transition is from a symmetric BI phase to a dimerized BO phase, with a metallic point at the transition

Transition from band insulator to Mott insulator in one dimension: Critical behavior and phase diagram

We report a systematic study of the transition from a band insulator (BI) to a Mott insulator (MI) in a one-dimensional Hubbard model at half-filling with an on-site Coulomb interaction U and an alternating periodic site potential V. We employ both the zero-temperature density matrix renormalization group (DMRG) method to determine the gap and critical behavior of the system and the finite-temperature transfer matrix renormalization group method to evaluate the thermodynamic properties. We find two critical points at U = $U_c$ and U = $U_s$ that separate the BI and MI phases for a given V. A charge-neutral spin-singlet exciton band develops in the BI phase (U<$U_c$) and drops below the band gap when U exceeds a special point Ue. The exciton gap closes at the first critical point $U_c$ while the charge and spin gaps persist and coincide between $U_c$<U<$U_s$ where the system is dimerized. Both the charge and spin gaps collapse at U = $U_s$ when the transition to the MI phase occurs. In the MI phase (U>$U_s$) the charge gap increases almost linearly with U while the spin gap remains zero. These findings clarify earlier published results on the same model, and offer insights into several important issues regarding an appropriate scaling analysis of DMRG data and a full physical picture of the delicate nature of the phase transitions driven by electron correlation. The present work provides a comprehensive understanding for the critical behavior and phase diagram for the transition from BI to MI in one-dimensional correlated electron systems with a periodic alternating site potential.Comment: long version, 10 figure

Minimal charge gap in the ionic Hubbard model

We study the ionic Hubbard model at temperature T=0 within the mean-field approximation, and show that the charge gap does not close completely at the ionic-band insulator to antiferromagnetic insulator transition, contrary to previous expectations. Furthermore, we find an intermediate phase for on-site repulsions $U>U_c$ for different lattices, and calculate the phase diagram for the ionic Hubbard model with alternating U, corresponding to a Cu-O lattice.Comment: 5 pages with 7 figures; minor correction