Charge Gap in One-Dimensional Extended Hubbard Model

By using the bosonization and renormalization group methods, we have studied the low energy physical properties in one-dimensional extended Hubbard model. The formation of charge and spin gaps is investigated at the half-filled electron band. An analytical expression for the charge gap in terms of the Coulomb repulsive interaction strength U and the nearest-neighbour interaction parameter V is obtained.     

Nature of the Peierls- to Mott-insulator transition in 1D

In order to clarify the physics of the crossover from a Peierls band insulator to a correlated Mott-Hubbard insulator, we analyze ground-state and spectral properties of the one-dimensional half-filled Holstein-Hubbard model using quasi-exact numerical techniques. In the adiabatic limit the transition is connected to the band to Mott insulator transition of the ionic Hubbard model. Depending on the strengths of the electron-phonon coupling and the Hubbard interaction the transition is either first order or evolves continuously across a narrow intermediate phase with finite spin, charge, and optical excitation gaps. Received 7 July 2002 / Received in final form 21 October 2002 Published online 27 January 2003 RID="a" ID="a"e-mail: holger.fehske@physik.uni-greifswald.de     

d-Mott phases in one and two dimensions

We use exact diagonalization to determine the spectrum of reduced Hamiltonians based on renormalization group flows to strong coupling. For the half-filled two-leg Hubbard ladder we reproduce the known insulating d-Mott ground state with spin and charge gaps. For the saddle point regions of the two-dimensional Hubbard model near half filling we find a crossover to a similar strong coupling state, which truncates the Fermi surface near the saddle points. At lower scales d-wave superconductivity appears on the remaining Fermi surface.     

Detection of topological transitions by transport through molecules and nanodevices

We analyze the phase transitions of an interacting electronic system weakly coupled to free-electron leads by considering its zero-bias conductance. This is expressed in terms of two effective impurity models for the cases with and without spin degeneracy. Using the half-filled ionic Hubbard ring, we demonstrate that the weight of the first conductance peak as a function of external flux or of the difference in gate voltages between even and odd sites allows one to identify the topological charge transition between a correlated insulator and a band insulator.     

Mechanism of gap opening in a triple-band Peierls system: in atomic wires on Si

One dimensional (1D) metals are unstable at low temperature undergoing a metal-insulator transition coupled with a periodic lattice distortion, a Peierls transition. Angle-resolved photoemission study for the 1D metallic chains of In on Si(111), featuring a metal-insulator transition and triple metallic bands, clarifies in detail how the multiple band gaps are formed at low temperature. In addition to the gap opening for a half-filled ideal 1D band with a proper Fermi surface nesting, two other quasi-1D metallic bands are found to merge into a single band, opening a unique but k-dependent energy gap through an interband charge transfer. This result introduces a novel gap-opening mechanism for a multiband Peierls system where the interband interaction is important.     

Soliton excitations in a commensurability 2 mixed peierls system

We consider a one-dimensional half-filled band system with the electrons coupled to both internal mode and bond modulation. For weak and intermediate coupling strength the site dimerization are mutually exclusive in the uniform ground states and inside neutral solitons. They coexist however inside charged solitons. The solitons carry charge $\text{±}\text{e}\text{2}$ per spin. Creation energy decreases as the two couplings become less different. The position of the gap state depends on the occupation number.     

Quasiperiodic hubbard chains

Low-energy properties of half-filled Fibonacci Hubbard models are studied by weak-coupling renormalization group and density matrix renormalization group methods. In the case of diagonal modulation, weak Coulomb repulsion is irrelevant and the system behaves as a free Fibonacci chain, while for strong Coulomb repulsion the charge sector becomes a Mott insulator and the spin sector behaves as a uniform Heisenberg antiferromagnetic chain. The off-diagonal modulation always drives the charge sector to a Mott insulator and the spin sector to a Fibonacci antiferromagnetic Heisenberg chain.     

Upper bounds for ground-state correlation functions in the Hubbard model

We present rigorous bounds on the ground-state spin and charge correlation functions of the single-band Hubbard model defined on a bipartite lattice. In the attractive case, the spin correlation function is bounded from above by a quantity depending only on the value of the Coulomb interaction. A similar result is obtained in the half-filled repulsive model when the charge and the on-site pairing correlation functions are considered. The present results imply that the related susceptibilities never diverge and the absence of corresponding long-range orders.     

The ground state of the two-leg Hubbard ladder a density-matrix renormalization group study

We present density-matrix renormalization group results for the ground state properties of two-leg Hubbard ladders. The half-filled Hubbard ladder is an insulating spin-gapped system, exhibiting a crossover from a spin liquid to a band insulator as a function of the interchain hopping matrix element. When the system is doped, there is a parameter range in which the spin gap remains. In this phase, the doped holes from singlet pairs and the pair field and the “4k_F” density correlations associated with pair-density fluctuations decay as power laws, while the “2k_F” charge density wave correlations decay exponentially. We discuss the behavior of the exponents of the pairing and density correlations within this spin-gapped phase. Additional one-band Luttinger liquid phases which occur in the large interband hopping regime are also discussed.     

Slave-Fermion Mean-Field Theory of Heisenberg Model

A nearly half-filled two-dimensional Heisenberg model is investigated. A slave-fermion method with fermions as the charge carriers and bosons as the spin carriers is proposed. The ground state shows antiferromagnetic long range order at T = 0. The spin-spin correlation and static susceptibility are also obtained.     

Slave-Fermion Mean-Field Theory of Heisenberg Model

A nearly half-filled two-dimensional Heisenberg model is investigated. A slave-fermion method with fermions as the charge carriers and bosons as the spin carriers is proposed. The ground state shows antiferromagnetic long range order at T = 0. The spin-spin correlation and static susceptibility are also obtained.     

Disproportionation, metal-insulator transition, and critical interaction strength in Na(1/2)CoO2

Charge disproportionation (CD) and spin differentiation in Na(1/2)CoO2 are studied using the correlated band local-density approximation + Hubbard U (LDA+U) approach. The simultaneous CD and gap opening seen previously is followed in detail through a first-order charge disproportionation transition 2Co(3.5+)-->Co3++Co4+. Disproportionation in the Co a(g) orbital results in half of the ions (Co3+) becoming electronically and magnetically dead, transforming the quarter-filled a(g) system into a half-filled subsystem that subsequently undergoes the observed charge ordering or metal-insulator transition. Comparing with data in the x approximately 0.3 regime suggests the system has moved into the multiband regime where the effective Coulomb repulsion U-->U(eff)=U/sqrt[3] strongly lessens correlation effects.     

Quantum phase transition and von Neumann entropy of quasiperiodic Hubbard chains

The half-filled Hubbard chains with the Fibonacci and Harper modulating site potentials are studied in a selfconsistent mean-field approximation. A new order parameter is introduced to describe a charge density order. We also calculate the von Neumann entropy of the ground state. The results show that the von Neumann entropy can identify a CDW/SDW （charge density wave/spin density wave） transition for quasiperiodic models.     

Ground states of the one-dimensional anisotropic extended hubbard model

We investigate a one-dimensional half-filled electron system with on-site and spin-dependent nearest-neighbor-site Coulomb interactions. Non-Tomonaga-Luttinger-type scatterings bring about Gaussian and hidden SU(2) Berezinskii-Kosterlitz-Thouless transitions in the charge and spin parts. We accurately determine these critical points using the level-spectroscopy method. The boundaries deviate from those given by bosonization prediction with the increase of interactions. In particular, in the easy-plain anisotropy region, we find a crossing point of transition lines in the charge and spin parts, which is a multicritical point of four phases. We also check consistencies among excitation levels.     

On the electronic properties of the sulfur nitride polymer (SN)x

Results of an ab initio LCAO Hartree-Fock crystal orbital calculation are reported for (SN)_x using a double-zeta type atomic basis set. In contrast with previous minimal basis calculations the width of the metallic half-filled band is only ～ 4 eV in this study. The calculated effective mass (1.7m_e), electron state density [0.14/(ev spin molecule)] and transferred charge (～0.4e from sulfur to nitrogen) are also in good agreement with experiment.     

Calculation of electronic and optical properties of zinc blende GaP1 − xNx

In order to clarify the electronic properties of the ternary compound semiconductor GaPN, in a zinc-blende structure, a simple pseudopotential scheme (EPM), within an effective potential (VCA), is proposed. The effects of disorder and spin–orbit coupling are neglected. Various quantities, such as energy levels, charge densities, ionicity character, transverse effective charge, and refractive index are obtained for this alloy. Moreover, the crossover of the direct and indirect band gaps is predicted.     

Quantum Phase Transition and Local Entanglement in Extended Hubbard Model on Anisotropic Triangular Lattices

Using a mean-field theory based upon Hartree-Fock approximation, we theoretically investigate the competition between the metallic conductivity, spin order and charge order phases in a two-dimensional half-filled extended Hubbard model on anisotropic triangular lattice. Bond order, double occupancy, spin and charge structure factor are calculated, and the phase diagram of the extended Hubbard model is presented. It is found that the interplay of strong interaction and geometric frustration leads to exotic phases, the charge fluctuation is enhanced and three kinds of charge orders appear with the introduction of the nearest-neighbor interaction. Moreover, for different frustrations, it is also found that the antiferromagnetic insulating phase and nonmagnetic insulating phase are rapidly suppressed, and eventually disappeared as the ratio between the nearest-neighbor interaction and on-site interaction increases. This indicates that spin order is also sensitive to the nearest-neighbor interaction. Finally, the single-site entanglement is calculated and it is found that a clear discontinuous of the single-site entanglement appears at the critical points of the phase transition.     

On the coexistence of superconductivity and charge density waves

We study a simple tight-binding (Hubbard) model for electrons interacting via a short range attractive potential. We show that on a cubic lattice, for a half-filled band the ground state may feature both superconductivity and a charge density wave. We examine the response of such a ground state to an external magnetic field and describe the effect of the charge density wave on the Meissner effect.     

Spin thermoelectricity in dualhydrogenated zigzag silicene nanoribbons with surface adsorptions

The buckled structure of silicene provides a feasible pathway to influence its electric and magnetic properties via surface adsorptions. Here, we investigate the magnetic and spin thermoelectric transport properties of dual-hydrogenated zigzag silicene nanoribbons (ZSiNRs) without/with the hydrogen adsorption. The band gaps for two spin channels in ZSiNRs under the hydrogen adsorption are shifted near the Fermi level, leading to the appearance of spin Seebeck effect. Using a temperature difference, one can derive the carriers with the different spin index to flow in the opposite direction. Moreover, a large rectification ratio close to 10⁵ at room temperature is achieved for the spin current, and the charge current exhibits a remarkable negative differential thermoelectric resistance (NDTR) behavior. The results presented here are fascinating potential applications in the fields of silicon-based spin caloritronic devices.     

Correlation-induced metal insulator transition in a two-channel fermion-boson model

We investigate charge transport within some background medium by means of an effective lattice model with a novel form of fermion-boson coupling. The bosons describe fluctuations of a correlated background. By analyzing ground state and spectral properties of this transport model, we show how a metal-insulator quantum phase transition can occur for the half-filled band case. We discuss the evolution of a mass-asymmetric band structure in the insulating phase and establish connections to the Mott and Peierls transition scenarios.