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arXiv:cond-mat/0308074 · Physical review. B, Condensed matter

Quantum Monte Carlo study of a nonmagnetic impurity in the two-dimensional Hubbard model

N. Bulut

Published Dec 9, 2003• 5 citations
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Abstract

In order to investigate the effects of nonmagnetic impurities in strongly correlated systems, quantum Monte Carlo (QMC) simulations have been carried out for the doped two-dimensional Hubbard model with one nonmagnetic impurity. Using a bare impurity potential which is onsite and attractive, magnetic and single-particle properties have been calculated. The QMC results show that giant oscillations develop in the Knight shift response around the impurity site due to the short-range antiferromagnetic correlations. These results are useful for interpreting the NMR data on Li- and Zn-substituted layered cuprates.

DOI
10.1103/physrevb.68.235103

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In order to investigate the effects of nonmagnetic impurities in strongly correlated systems, quantum Monte Carlo (QMC) simulations have been carried out for the doped two-dimensional Hubbard model with one nonmagnetic impurity. Using a bare impurity potential which is onsite and attractive, magnetic and single-particle properties have been calculated. The QMC results show that giant oscillations develop in the Knight shift response around the impurity site due to the short-range antiferromagnetic correlations. These results are useful for interpreting the NMR data on Li- and Zn-substituted layered cuprates.
Magnetic correlations are studied in a two-leg Hubbard ladder doped with nonmagnetic impurities using finite temperature quantum Monte Carlo (FTQMC) method. A number of relevant macroscopic quantities calculated as a function of temperature T and impurity concentration are found to exhibit significantly renormalized behavior, a feature noted in many experiments. The uniform magnetic susceptibility χ0(T) for the impurity doped system shows a cusplike behavior followed by a sharp increase at lower temperatures, signaling the formation of impurity induced free magnetic moments, while it diminishes rapidly for the pure system. The spin correlations are found to increase in the vicinity of an impurity. To investigate the effect of nonmagnetic impurities on the spin wave modes in the system, spin wave velocity vsw is calculated as a function of impurity concentration. The result shows that vsw is reduced by nonmagnetic impurities, indicating softening of the modes. Simulations are performed slightly away from half filling and kinetic energy of the electrons in the neighborhood of an impurity site is calculated to study the interplay between impurities and holes. However, contrary to previous experimental observations on two dimensional lattices where nonmagnetic impurities reduce hole mobility, no noticeable effect of impurity on the mobility of the neighboring electrons is found in our calculation.
We study the effects of disorder on long range antiferromagnetic correlations and the Mott gap in the half-filled, two dimensional, repulsive Hubbard model. We employ Hartree-Fock (HF) and Quantum Monte Carlo (QMC) techniques in our study of the bond and site disordered models. Results from mean field (HF) calculations are used to develop a qualitative picture of the physics and to guide our choice for input to the QMC methods. The basic properties of two QMC methods for correlated fermions are discussed, and the results from these different approaches are presented.
We study the two-dimensional Hubbard model with nonmagnetic Zn impurities modeled by binary diagonal disorder using Quantum Monte Carlo within the Dynamical Cluster Approximation. With increasing Zn content we find a strong suppression of d-wave superconductivity concomitant to a reduction of antiferromagnetic spin fluctuations. TcT_cTc​ vanishes linearly with Zn impurity concentration. The spin susceptibility changes from pseudogap to Curie-Weiss like behavior indicating the existence of free magnetic moments in the Zn doped system. We interpret these results within the RVB picture.
Single-particle excitation spectra of the two-dimensional Hubbard model on the square lattice near half filling and at zero temperature are investigated on the basis of the self-consistent projection operator method. The method guarantees a high accuracy of the spectra with high energy and high momentum resolutions. It takes into account long-range intersite correlations as well as the strong on-site correlations. Effects of nonlocal excitations are clarified by comparing the results with those of the single-site approximation. The calculated spectra verify the quantum Monte-Carlo results for finite temperatures. The spectra at the Fermi level yield a hole-like Fermi surface in the underdoped region and an electron-like Fermi surface in the overdoped region. From a numerical analysis of the momentum dependent effective mass and self-energy, it is concluded that a marginal Fermi-liquid like state persists even at finite doping concentrations in the strongly correlated region because a van Hove singularity is pinned to the Fermi surface. It is also found that a kink structure appears in the quasiparticle energy band in the same region. The kink is shown to be caused by a mixing between the quasiparticle band and an excitation band with strong short-range antiferromagnetic correlations. These results suggest an explanation for some of the unusual properties of the normal state in high-TcT_{\rm c}Tc​ cuprates.
The two-dimensional Hubbard model with a bimodal distribution of on-site interactions, P ( U i ) = (1 − f )δ( U i − U ) + f δ( U i ), is studied using finite-temperature Quantum Monte Carlo and dynamical mean-field theory. Long-range antiferromagnetic order off half-filling is stabilized by the disorder, due to localization of the dopants on the U = 0 sites. Whereas in the clean model there is a single gap at n = 1, for nonzero f we find the compressibility and density of states exhibit gaps at two separate fillings.