Dynamics Of Single Hole Research Articles

Effect of phase string on single-hole dynamics in the two-leg Hubbard ladder

Optical measurements in doped Mott insulators have discovered the emergence of spectral weights at mid-infrared (MIR) upon chemical doping and photodoping. MIR weights may have a relation to string-type excitation of spins, which is induced by a doped hole generating misarranged spins with respect to their sublattice. There are two types of string effects: one is an ${S}^{z}$ string that is reparable by quantum spin flips and the other is a phase string irreparable by the spin flips. We investigate the effect of ${S}^{z}$ and phase strings on MIR weights. Calculating the optical conductivity of the single-hole Hubbard model in the strong-coupling regime and the $t\text{\ensuremath{-}}J$ model on two-leg ladders by using time-dependent Lanczos and density-matrix renormalization group, we find that phase strings make a crucial effect on the emergence of MIR weights as compared with ${S}^{z}$ strings. Our findings indicate that a mutual Chern-Simons gauge field acting between spin and charge degrees of freedom, which is the origin of phase strings, is significant for obtaining MIR weights. Conversely, if we remove this gauge field, no phase is picked up by a doped hole. As a result, a spin polaron accompanied by a local spin distortion emerges and a quasiparticle with a cosinelike energy dispersion is formed in single-particle spectral function. Furthermore, we suggest a Floquet engineering to examine the phase-string effect in cold atoms.

Generalized One-Band Model Based on Zhang-Rice Singlets for Tetragonal CuO.

Tetragonal CuO (T-CuO) has attracted attention because of its structure similar to that of the cuprates. It has been recently proposed as a compound whose study can give an end to the long debate about the proper microscopic modeling for cuprates. In this work, we rigorously derive an effective one-band generalized t-J model for T-CuO, based on orthogonalized Zhang-Rice singlets, and make an estimative calculation of its parameters, based on previous abinitio calculations. By means of the self-consistent Born approximation, we then evaluate the spectral function and the quasiparticle dispersion for a single hole doped in antiferromagnetically ordered half filled T-CuO. Our predictions show very good agreement with angle-resolved photoemission spectra and with theoretical multiband results. We conclude that a generalized t-J model remains the minimal Hamiltonian for a correct description of single-hole dynamics in cuprates.

Single-hole dynamics in the Kondo necklace and bilayer Heisenberg models on a square lattice

We study single hole dynamics in the bilayer Heisenberg and Kondo Necklace models. Those models exhibit a magnetic order-disorder quantum phase transition as a function of the interlayer coupling J_perp. At strong coupling in the disordered phase, both models have a single-hole dispersion relation with band maximum at p = (\pi,\pi) and an effective mass at this p-point which scales as the hopping matrix element t. In the Kondo Necklace model, we show that the effective mass at p = (\pi,\pi) remains finite for all considered values of J_perp such that the strong coupling features of the dispersion relation are apparent down to weak coupling. In contrast, in the bilayer Heisenberg model, the effective mass diverges at a finite value of J_perp. This divergence of the effective mass is unrelated to the magnetic quantum phase transition and at weak coupling the dispersion relation maps onto that of a single hole doped in a planar antiferromagnet with band maximum at p = (\pi/2,\pi/2). We equally study the behavior of the quasiparticle residue in the vicinity of the magnetic quantum phase transition both for a mobile and static hole. In contrast to analytical approaches, our numerical results do not unambiguously support the fact that the quasiparticle residue of the static hole vanishes in the vicinity of the critical point. The above results are obtained with a generalized version of the loop algorithm to include single hole dynamics on lattice sizes up to 20 X 20.

Single-hole properties of thet−Jmodel on the honeycomb lattice

Motivated by the possible charge ordering in the recently discovered superconductor Na_xCoO_2 yH_2O, which at filling x=1/3 would correspond to a half-filled honeycomb lattice, we investigate the single-hole dynamics of the t-J model on this lattice. Using exact diagonalization, series expansion and the self-consistent Born approximation, we calculate the quasi-particle dispersion, bandwidth and residues and compare our findings with the well established results for the square lattice. Given the similarities between both lattices, it is not surprising that we find qualitatively similar features for the honeycomb lattice, namely an almost flat band along the edge of the magnetic Brillouin zone and well defined hole pockets around the corners. However, we report a considerable disagreement between the three methods used concerning the bandwidth and discuss possible origins of this discrepancy.

Quasiparticle vanishing driven by geometrical frustration

We investigate the single hole dynamics in the triangular t-J model. We study the structure of the hole spectral function, assuming the existence of a 120 magnetic Neel order. Within the self-consistent Born approximation (SCBA) there is a strong momentum and t sign dependence of the spectra, related to the underlying magnetic structure and the particle-hole asymmetry of the model. For positive t, and in the strong coupling regime, we find that the low energy quasiparticle excitations vanish outside the neighbourhood of the magnetic Goldstone modes; while for negative t the quasiparticle excitations are always well defined. In the latter, we also find resonances of magnetic origin whose energies scale as (J/t)^2/3 and can be identified with string excitations. We argue that this complex structure of the spectra is due to the subtle interplay between magnon-assisted and free hopping mechanisms. Our predictions are supported by an excellent agreement between the SCBA and the exact results on finite size clusters. We conclude that the conventional quasiparticle picture can be broken by the effect of geometrical magnetic frustration.

Single-hole dynamics in thet−Jmodel

The quasi-particle weight of a single hole in an antiferromagnetic background is studied in the semiclassical approximation. We start from the t-J model, generalize it to arbitrary spin S by employing an appropriate coherent state representation for the hole, and derive an effective action for the dynamics in the long-wavelength low-energy limit. In the same limit, we find an expression for the single-hole Green's function which we evaluate in an 1/S expansion. Our approach has the advantage of being applicable in one and in two dimensions. We find two qualitatively different results in these two cases: while in one dimension our results are compatible with a vanishing quasi-particle weight, this weight is found to be finite in two dimensions, indicating normal quasi-particle behavior of the hole in this last case.

Single-hole dynamics in the half-filled two-dimensional Kondo-Hubbard model

We consider the Kondo lattice model in two dimensions at half filling. In addition to the fermionic hopping integral $t$ and the superexchange coupling $J$ the role of a Coulomb repulsion $U$ in the conduction band is investigated. We find the model to display a magnetic order-disorder transition in the U-J plane with a critical value of J_c which is decreasing as a function of U. The single particle spectral function A(k,w) is computed across this transition. For all values of J > 0, and apart from shadow features present in the ordered state, A(k,w) remains insensitive to the magnetic phase transition with the first low-energy hole states residing at momenta k = (\pm \pi, \pm \pi). As J -> 0 the model maps onto the Hubbard Hamiltonian. Only in this limit, the low-energy spectral weight at k = (\pm \pi, \pm \pi) vanishes with first electron removal-states emerging at wave vectors on the magnetic Brillouin zone boundary. Thus, we conclude that (i) the local screening of impurity spins determines the low energy behavior of the spectral function and (ii) one cannot deform continuously the spectral function of the Mott-Hubbard insulator at J=0 to that of the Kondo insulator at J > J_c. Our results are based on both, T=0 Quantum Monte-Carlo simulations and a bond-operator mean-field theory.

Single hole dynamics in thet−Jmodel on two- and three-leg ladders

The dynamics of a single hole in the t-J model on two- (2LL) and three- (3LL) leg ladders is studied using a recently developed quantum Monte Carlo algorithm. For the 2LL it is shown that in addition to the most pronounced features of the spectral function, well described by the limit of strong coupling along the rungs, a clear shadow band appears in the antibonding channel. Moreover, both the bonding band and its shadow have a finite quasiparticle (QP) weight in the thermodynamic limit. For strong coupling along the rungs of the 3LL, the low-energy spectrum in the antisymmetric channel is similar to a one-dimensional chain, whereas in the two symmetric channels it resembles the 2LL. The QP weight vanishes in the antisymmetric channel, but is finite in the symmetric one.

Single-hole dynamics in dimerized and frustrated spin chains

We present a unified account for the coupled single-hole and spin dynamics in the spin-gap phase of dimerized and frustrated spin chains and two-leg spin ladders. Based on the strong dimer limit of a one-dimensional ${t}_{1,2,3}$-${J}_{1,2,3}$ model a diagrammatic approach is presented that employs a mapping of the spin Hamiltonian onto a pseudofermion bond-boson model. Results for the single-hole spectrum are detailed. A finite quasiparticle weight is observed and studied for a variety of system parameters. A comparison with existing exact-diagonalization data is performed and good agreement is found.

Single-hole dynamics in thet−Jmodel on a square lattice

We present quantum Monte Carlo (QMC) simulations for a single hole in a t-J model from J=0.4t to J=4t on square lattices with up to 24 x 24 sites. The lower edge of the spectrum is directly extracted from the imaginary time Green's function. In agreement with earlier calculations, we find flat bands around $(0,\pm\pi)$, $(\pm\pi,0)$ and the minimum of the dispersion at $(\pm\pi/2,\pm\pi/2)$. For small J both self-consistent Born approximation and series expansions give a bandwidth for the lower edge of the spectrum in agreement with the simulations, whereas for J/t > 1, only series expansions agree quantitatively with our QMC results. This band corresponds to a coherent quasiparticle. This is shown by a finite size scaling of the quasiparticle weight $Z(\vec k)$ that leads to a finite result in the thermodynamic limit for the considered values of $J/t$. The spectral function $A(\vec k, \omega)$ is obtained from the imaginary time Green's function via the maximum entropy method. Resonances above the lowest edge of the spectrum are identified, whose J-dependence is quantitatively described by string excitations up to J/t=2.

Single hole dynamics in the one-dimensional - model

We present a new finite-temperature quantum Monte Carlo algorithm to compute imaginary-time Green functions for a single hole in the t-J model on non-frustrated lattices. Spectral functions are then obtained with the Maximum Entropy method. Simulations of the one-dimensional case show that a simple charge-spin separation Ansatz is able to describe the overall features of the spectral function over the whole energy range for values of J/t from 1/3 to 4. This includes the bandwidth W \sim 4t + J and the compact support of the spectral function. The quasiparticle weight Z_k is computed on lattices up to L=96 sites, and scales as Z_k\propto L^{-1/2}.

Anomalous temperature dependence of charge-transfer excitation in the undoped cuprateSr2CuO2Cl2

We investigated the temperature dependence of optical excitations of ${\mathrm{Sr}}_{2}{\mathrm{CuO}}_{2}{\mathrm{Cl}}_{2}$ in a temperature region of 10--523 K, using optical reflection and transmission measurements. Two peaks were found around 2.0 and 2.5 eV, and assigned as charge-transfer excitations related to a strongly correlated Zhang-Rice band and a nonbonding oxygen band, respectively. While the temperature dependence of the 2.5 eV peak can be explained by the lattice expansion effect, that of the 2.0-eV peak cannot; the latter redshifts by as much as 150 meV, while one would expect a blueshift of 10 meV from the lattice expansion. This observation is closely related to single-hole dynamics in cuprates. We suggest magnetism, or spin disordering with increasing temperature, as an origin of the anomalous temperature dependence. Comparisons with various many-body numerical calculations are also made.

Single-hole dynamics in dimerized spin liquids

The dispersion of a single hole with spin $S=1/2$ in the $t\ensuremath{-}J$ ladder is calculated analytically. We show that the wave-function renormalization is relatively small and the quasiparticle residue of the $S=1/2$ state remains close to unity. However, at large $t/J$ there are higher spin $(S=3/2,5/2,\dots{})$ bound states of the hole with the magnetic excitations, and therefore there is a crossover from quasiparticles with $S=1/2$ to quasiparticles with higher spin.

Single-hole Green’s functions in insulating copper oxides at nonzero temperature

We consider the single hole dynamics in a modified $t-J$ model at finite temperature. The modified model includes a next nearest ($t'$) and next-next nearest ($t''$) hopping. The model has been considered before in the zero temperature limit to explain angle resolved photo-emission measurements. We extend this consideration to the case of finite temperature where long-range anti-ferromagnetic order is destroyed, using the self-consistent Born approximation. The Dyson equation which relates the single hole Green's functions for a fixed pseudo-spin and for fixed spin is derived. The Green's function with fixed pseudo-spin is infrared stable but the Green's function with fixed spin is close to an infrared divergency. We demonstrate how to renormalize this Green's function in order to assure numerical convergence. At non-zero temperature the quasi-particle peaks are found to shift down in energy and to be broadened.

Hole motion in a coupled-chain model: Some exact results.

Some exact results on single-hole dynamics in a coupled-chain model are derived. The hole moves in the background of a dimer state which is the exact ground state of the model in the absence of the hole. Three different types of exact eigenfunctions have been determined describing (1) the motion of a bound object of the hole and a free spin 1/2 in a sea of singlets, (2) a state in which the bound object of hole and free spin 1/2 stays close to a localized triplet excitation, and (3) a state in which the bound object moves away from the triplet excitation. The energy eigenvalues corresponding to the three eigenfunctions have been exactly determined.