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arXiv:0902.1057 · Physical Review B

Critical properties of the band-insulator-to-Mott-insulator transition in the strong-coupling limit of the ionic Hubbard model

L. Tincani, R. M. Noack, D. Baeriswyl

Published Apr 17, 2009• 41 citations
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Abstract

We investigate the neutral-to-ionic insulator-insulator transition in one-dimensional materials by treating a strong-coupling effective model based on the ionic Hubbard model using the density-matrix renormalization group and finite-size scaling. The effective model, formulated in a spin-one representation, contains a single parameter. We carry out an extensive finite-size scaling analysis of the relevant gaps and susceptibilities to characterize the two zero-temperature transitions. We find that the transition from the ionic band-insulating phase to an intermediate spontaneously dimerized phase is Ising, and the transition from the dimerized phase to the Mott-insulating phase is Kosterlitz-Thouless, in agreement with the field-theory-based predictions.

DOI
10.1103/physrevb.79.165109

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We investigate the neutral-to-ionic insulator-insulator transition in one-dimensional materials by treating a strong-coupling effective model based on the ionic Hubbard model using the density-matrix renormalization group and finite-size scaling. The effective model, formulated in a spin-one representation, contains a single parameter. We carry out an extensive finite-size scaling analysis of the relevant gaps and susceptibilities to characterize the two zero-temperature transitions. We find that the transition from the ionic band-insulating phase to an intermediate spontaneously dimerized phase is Ising, and the transition from the dimerized phase to the Mott-insulating phase is Kosterlitz-Thouless, in agreement with the field-theory-based predictions.
We study the zero-temperature phase diagram of the half-filled one-dimensional ionic Hubbard model. This model is governed by the interplay of the on-site Coulomb repulsion and an alternating one-particle potential. Various many-body energy gaps, the charge-density-wave and bond-order parameters, the electric as well as the bond-order susceptibilities, and the density-density correlation function are calculated using the density-matrix renormalization group method. In order to obtain a comprehensive picture, we investigate systems with open as well as periodic boundary conditions and study the physical properties in different sectors of the phase diagram. A careful finite-size scaling analysis leads to results which give evidence in favor of a scenario with two quantum critical points and an intermediate spontaneously dimerized phase. Our results indicate that the phase transitions are continuous. Using a scaling ansatz we are able to read off critical exponents at the first critical point. In contrast to a bosonization approach, we do not find Ising critical exponents. We show that the low-energy physics of the strong-coupling phase can only partly be understood in terms of the strong-coupling behavior of the ordinary Hubbard model.
We use a density-matrix renormalization group method to study quantitatively the phase diagram of the half-filled one-dimensional (1D) extended Hubbard model in the presence of a staggered ionic potential Δ. An extensive finite-size scaling analysis is carried out on the relevant structure factors and localization operator to characterize the Mott-insulator (MI)-bond-ordered insulator (BOI)-band-insulator (BI) transitions. The intermediate BOI phase occupies a small region of the phase diagram, and this region is enlarged in the presence of Δ. In addition, the phase diagram of ionic Hubbard (the nearest-neighbor electron-electron interaction V=0) is also given.
We investigate three different types of quantum phase transition occurring in quasi one-dimensional systems theoretically and numerically. First, we study the band-insulator to Mott-insulator transition occurring in charge-transfer complexes, for which the half-filled one-dimensional ionic Hubbard model is considered to be the prototype model. The study is carried out by first deriving an effective spin-one model, and then studying the model numerically using the density matrix renormalization group. We perform a careful finite-size scaling analysis of the mass gaps, order-parameters, and relative susceptibility. We confirm the existence of two quantum critical points. Analysis of the critical exponents confirms that the band-insulator-to-spontaneously-dimerized phase transition belong to the 2D Ising class. The spontaneously dimerized phase undergoes a phase transition to the Mott-insulator which is an infinite-order. Second, we investigate the Mott metal-insulator transition for the half-filled Hubbard model with both nearest-neighbor t and next-nearest-neighbor t′ hopping terms. We study the model using the bosonization approach and density matrix renormalization group simulations. An effective low-energy Hamiltonian that describes the insulator-metal transition is derived. We present results of density matrix renormalization group calculations of spin and charge distribution in various sectors of the phase diagram. The numerical results support the picture derived from the effective theory and give evidence for the complete separation of the transitions involving the spin and the charge degrees of freedom. Finally, we investigate quantum phase transitions phases in low-dimensional fermionic and spin models that go from uniform to spatially inhomogeneous, i.e., dimerized, trimerized, or incommensurate, phases. We propose a new approach based on studying the length dependence of the von Neumann entropy and its corresponding Fourier spectrum for finite segments in the ground state of finite chains. Peaks at a nonzero wave vector are indicators of oscillatory behavior in decaying correlation functions and also provide significant information about certain relevant features of the excitation spectrum; in particular, they can identify the wave vector of soft modes in critical models.
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=Uc{U=U}_{c}U=Uc​ and U=Us{U=U}_{s}U=Us​ that separate the BI and MI phases for a given V. A charge-neutral spin-singlet exciton band develops in the BI phase (U<Uc)(U<{U}_{c})(U<Uc​) and drops below the band gap when U exceeds a special point Ue.{U}_{e}.Ue​. The exciton gap closes at the first critical point Uc{U}_{c}Uc​ while the charge and spin gaps persist and coincide between Uc<U<Us{U}_{c}<U<{U}_{s}Uc​<U<Us​ where the system is dimerized. Both the charge and spin gaps collapse at U=Us{U=U}_{s}U=Us​ when the transition to the MI phase occurs. In the MI phase (U>Us)(U>{U}_{s})(U>Us​) 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.
The ionic Hubbard model is investigated at half filling at zero temperature. We apply the cellular dynamical mean-field theory to the one-dimensional ionic Hubbard model to compute local quantities such as double occupancy and staggered charge density. Both quantities provide general transition behavior of the model from a band insulating phase to a Mott insulating phase. The renormalized band gap is introduced as an efficient order parameter for the transition from a band insulator. We also present the spectral properties of the ionic Hubbard model, which exhibit characteristic features for both weak and strong interactions.
Strongly correlated electron systems are one of the most fascinating problems in current physics. The strong electron-electron interaction in these materials leads to the emergence of nontrivial elementary excitations (quasiparticles, QPs) above the ground state ranging from fractional spins in quasi-one-dimensional materials to magnetic monopole in the pyrochlore lattice. The condensation of these quasiparticles upon changing some external parameters may stabilize new exotic states of matter. Experimental measurements such as inelastic neutron scattering provide us with valuable information about the excitation spectrum of such systems which require microscopic models to be described. This thesis is devoted to a detailed analysis of the excitation spectrum and of the quantum phase transitions in the one-dimensional (1D) ionic Hubbard model (IHM). The IHM consists of a nearest-neighbor (n.n.) hopping, onsite Hubbard interaction, and an ionic (staggered) potential separating the odd and even sites energetically. The model exhibits two continuous phase transitions on increasing the Hubbard interaction identified by a low-energy effective field theory and confirmed by a rigorous density matrix renormalization group (DMRG) analysis after several attempts. The first transition occurs from band insulator (BI) phase to the 2-fold degenerate spontaneously dimerized insulator (SDI) phase. The transition is in the Ising universality class as is plausible from symmetry considerations. The SDI phase becomes unstable towards a quasi-long-range order Mott insulator (MI) phase at a second transition point resembling the Kosterlitz-Thouless (KT) transition in the frustrated Heisenberg chain. We employ continuous unitary transformations (CUT) to systematically map the IHM to effective Hamiltonians (almost) conserving the number of QPs in the system. Using an analysis in the BI regime where electrons and holes define QPs, the low-energy excitation spectrum of the model is quantitatively determined in the BI phase almost up to the first transition point. The transition from the BI to the SDI phase is signaled by the vanishing of an S=0 exciton mode at the total momentum K=\pi. The condensation of these excitons beyond the first transition point is described by a BCS-type-theory showing the stabilization of the SDI phase. The mean-field solution indicates no second phase transition to the quasi-long-range order MI phase. This is interpreted as the effect of strong quantum fluctuations in one dimension. We consider the IHM in the dimer limit where the uniform chain is separated into independent dimers. The different phases of the IHM are studied by increasing the interdimer hopping and reaching the uniform limit. This dimer limit satisfactorily produces the excitation spectrum of the BI phase confirming the vanishing of an S=0 exciton mode at the first transition point. It is found that the SDI-to-MI transition takes place by softening of a magnetic S=1 excitation, i.e., a triplon. We report rigorous results for the gapless triplon dispersion in the MI phase and discuss the binding effects in the 2-triplon sector.