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Physical review. B, Condensed matter

Single-particle hopping probability on a chain with interaction and disorder by the modified Lanczos algorithm

Cristina Wiecko, G. Chiappe

Published Jan 15, 1992• 1 citation
Publisher

Abstract

We consider numerically a chain of ten sites (half filled) described by the Anderson-Hubbard model. The single-particle hopping probability is calculated as a function of disorder and correlation. A qualitative agreement for the logarithm of this hopping probability is found when compared with results of a calculation of the low-frequency conductivity by the Monte Carlo method.

DOI
10.1103/physrevb.45.1900

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We consider numerically a chain of ten sites (half filled) described by the Anderson-Hubbard model. The single-particle hopping probability is calculated as a function of disorder and correlation. A qualitative agreement for the logarithm of this hopping probability is found when compared with results of a calculation of the low-frequency conductivity by the Monte Carlo method.
We study the ground-state phase diagram of the Anderson-Hubbard model with correlated hopping at half-filling in one dimension. The Hamiltonian has a local Coulomb repulsion UUU and a disorder potential with local energies randomly distributed in the interval $(\ensuremath{-}W,+W)$ with equal probability, acting on the singly occupied sites. The hopping process which modifies the number of doubly occupied sites is forbidden. The hopping between nearest-neighbor singly occupied and empty sites or between singly occupied and doubly occupied sites has the same amplitude ttt. We identify three different phases as functions of the disorder amplitude WWW and Coulomb interaction strength U>0U>0U>0. When U<4tU<4tU<4t the system shows a metallic phase: (i) only when no disorder is present W=0W=0W=0 or an Anderson-localized phase, (ii) when disorder is introduced $W\ensuremath{\ne}0$. When U>4tU>4tU>4t the Anderson-localized phase survives as long as disorder effects dominate on the interaction effects, otherwise a Mott-insulator phase (iii) arises. Phases (i) and (ii) are characterized by a finite density of doublons and a vanishing charge gap among the ground state and the excited states. Phase (iii) is characterized by the vanishing density of doublons and a finite gap for the charge excitations.
We consider a generalized Hubbard model with on-site interaction U, nearest-neighbor repulsion V, and nearest-neighbor hopping for spin \ensuremath{\sigma}, which depends on the sum of particles ${\mathrm{m}}_{\mathrm{\ensuremath{\sigma}}\ensuremath{-}|\mathrm{A}\mathrm{m}}$ with opposite spin in the two sites involved. The hopping matrix elements are denoted by tAA{\mathrm{t}}_{\mathrm{AA}}tAA​,tAB{\mathrm{t}}_{\mathrm{AB}}tAB​,tBB{\mathrm{t}}_{\mathrm{BB}}tBB​ for ${\mathrm{m}}_{\mathrm{\ensuremath{\sigma}}\ensuremath{-}|\mathrm{A}\mathrm{m}}$=0,1,2, respectively. For 0tAB{\mathrm{t}}_{\mathrm{AB}}tAB​tAA{\mathrm{t}}_{\mathrm{AA}}tAA​=tBB{\mathrm{t}}_{\mathrm{BB}}tBB​, we have determined the regions of parameters for which the ground-state (GS) of the one-dimensional system is a charge-density wave (CDW), a spin-density wave (SDW), or a metal (M), using Hartree-Fock, exact diagonalization of finite chains and quantum Monte Carlo. The results agree qualitatively with the exactly solvable limit of tAB{\mathrm{t}}_{\mathrm{AB}}tAB​=0. For 0tAB{\mathrm{t}}_{\mathrm{AB}}tAB​tAA{\mathrm{t}}_{\mathrm{AA}}tAA​=tBB{\mathrm{t}}_{\mathrm{BB}}tBB​, the GS is a M for sufficiently low values of U and V. In contrast, when tAA{\mathrm{t}}_{\mathrm{AA}}tAA​+tBB{\mathrm{t}}_{\mathrm{BB}}tBB​-2tAB{2\mathrm{t}}_{\mathrm{AB}}2tAB​=0, our results suggest that the GS is either a CDW or a SDW, with the boundary between them lying near the line U=2V.
We have studied the effects of random-hopping matrix elements and random potentials on the properties of the one-dimensional Hubbard model. Using a quantum Monte Carlo technique, disorder-averaged static spin- and charge-density susceptiblities have been evaluated for various strengths of the disorder. Results for the spin susceptibility at wave number q=2kF{\mathit{k}}_{\mathit{F}}kF​ indicate that this quantity, which is the fastest diverging susceptibility of the pure system, diverges as T\ensuremath{\rightarrow}0 also when there is randomness in the hopping matrix elements, but not in the presence of random potentials. Both types of disorder cause a divergence of the uniform magnetic susceptibility. However, for random potentials a finite critical strength of the disorder appears to be required. At half-filling the transition from Mott (gapped) to Anderson (gapless) insulating behavior has been studied. A critical disorder strength is needed to destroy the gap, in agreement with Ma's renormalization group calculations.
We study the density of states for a structurally random Hubbard model with a half-filled band. Calculations are carried out with the hopping integral t(R) obtained from a hydrogenic 1S wave function and with an on-site Coulomb repulsion [Formula: see text]. The equation of motion for the retarded single-particle Green's function is treated in the Hubbard III decoupling approximation. The configurational averaging for the Green's function is simplified using the approximation of Kikuchi. Coefficients in the locator–interactor expansion are calculated analytically up to seventh order in t. Several approximants for this formal series are investigated, including Padé approximant, continued fraction approximation, and quadratic Padé approximant. The last two approximants yield densities of state in satisfactory agreement with the result of Aoki and Kamimura in the high concentration region and our results are expected to represent an improvement for intermediate densities. However, for very low densities the Hubbard III scheme will underestimate the effect of spin correlations and our previous treatment in the U = ∞ limit would be more appropriate for the lower Hubbard band.
Discrepancies between the single-particle band structure and the exact many-particle behavior are particularly striking in one-dimensional systems. The one-dimensional alternating Hubbard model is especially interesting as a nontrivial model for conjugated polymer chains, such as polyacetelyne. We study this model for chains of 60 sites using the density-matrix renormalization-group method. We obtain the first electronic and magnetic excited-state energies at half filling as a function of an alternating hopping parameter and on-site electron-electron interaction. We also study the effect of the interaction on the dimerization and discuss its relation to the charge gap and spin triplet gap. In addition, we calculate the local spin and charge densities of some excited states, which manifest a clear crossover from bandlike to strongly correlated behavior.