In Chapter 1, we introduce the physics of the HTSC, starting with an historical overview of the problem and describing some experimental results that characterize these materials. Subsequently, we introduce the t−J model, which allows a microscopic description of the HTSC and we introduce the Resonating Valence Bond (RVB) wave function. In Chapter 2, we will describe the numerical techniques used for obtaining the results of our thesis. We start from the Lanczos method, that enable us to obtain exact results for small cluster size and then we enter in the topic of the quantum Monte Carlo technique. We describe the variational Monte Carlo method, the optimization algorithm and we will introduce the Green’s function Monte Carlo and fixed-node approximation, that improve the variational results. In Chapter 3, we will introduce our new variational wave function which generalizes the RVB state we show our results on the charge fluctuations (phase separation problem) for the two-dimensional t−J model. The main results of this chapter has been published in Physical Review B [7]. In Chapter 4, we will study the magnetic and superconducting properties of the two-dimensional t−J and t−t′−J model, trying to understand the role of the next-nearest-neighbor hopping term on the magnetic and superconducting phases. We will show a phase diagram of the magnetic and superconducting correlations, which qualitatively reproduce the actual phase diagram of HTSC and gives some indication on the origin of the electronic pairing. The main results of this chapter were submitted to Physical Review B [8].
We present a systematic study of the phase diagram of the $t\text{\ensuremath{-}}{t}^{\ensuremath{'}}\text{\ensuremath{-}}J$ model by using the Green's function Monte Carlo (GFMC) technique, implemented within the fixed-node (FN) approximation and a wave function that contains both antiferromagnetism and
d-wave pairing. This enables us to study the interplay between these two kinds of order and compare the GFMC results with the ones obtained by the simple variational approach. By using a generalization of the forward-walking technique, we are able to calculate true FN ground-state expectation values of the pair-pair correlation functions. In the case of ${t}^{\ensuremath{'}}=0$, there is a large region with a coexistence of superconductivity and antiferromagnetism that survives up to ${\ensuremath{\delta}}_{c}\ensuremath{\sim}0.10$ for
J∕t=0.2, and ${\ensuremath{\delta}}_{c}\ensuremath{\sim}0.13$ for
J∕t=0.4. The presence of a finite ${t}^{\ensuremath{'}}∕t<0$ induces a strong suppression of both magnetic (with ${\ensuremath{\delta}}_{c}\ensuremath{\lesssim}0.03$ for
J∕t=0.2 and ${t}^{\ensuremath{'}}∕t=\ensuremath{-}0.2$) and pairing correlations. In particular, the latter ones are depressed both in the low-doping regime and around $\ensuremath{\delta}\ensuremath{\sim}0.25$, where strong size effects are present.
The discovery of high-Tc superconductivity in the cuprates, and the observation that strong correlations are important in connection with these compounds has led to a tremendous interest in understanding the physics of strongly correlated electronic models. In particular the two simplest models for strongly correlated electrons, namely the Hubbard and t–J models, have been the subject of intensive studies. In a milestone paper of 1987, P.W. Anderson proposed that a resonating valence bond (RVB) wave-function, which consists of a superposition of valence-bond states, contains the ingredients to account for a consistent theory of the Hubbard and t–J models. Motivated by the success of variational Monte- Carlo to describe some of the peculiar properties of the cuprates, we propose in this dissertation, on one hand, to extend the method to further strongly correlated models to describe other compounds such as graphene, carbon nanotube or the cobaltite compounds, and on the other hand we propose to focus on the pseudo-gap phase of the cuprates, which is still prompting for a consistent theory. In particular, the issue of checkerboard spatial modulations in the density of states in the low temperature regime of the cuprates is addressed. Finally, we have studied the possibility for spontaneous orbital currents in the cuprates, that might play a key role in the theory of high Tc superconductors.
We investigate the ground-state phase diagram of the two-dimensional Hubbard model based on the optimization variational Monte Carlo method. We use a wave function that is an off-diagonal type given as
ψ=exp(−λK)PGψ0, where
ψ0 is a one-particle state,
PG is the Gutzwiller operator,
K is the kinetic operator, and
λ is a variational parameter. The many-body effect plays an important role as an origin of spin correlation and superconductivity in correlated electron systems. We examine the competition between the antiferromagnetic state and superconducting state by varying the Coulomb repulsion
U, the band parameter
t′ and the electron density
ne. We show a phase diagram that includes superconducting and antiferromagnetic phases and that
t′=0 is most favorable for superconductivity.
We present recent theoretical results on superconductivity in correlated-electron systems, especially in the two-dimensional Hubbard model and the three-band d-p model. The mechanism of superconductivity in high-temperature superconductors has been extensively studied on the basis of various electronic models and also electron-phonon models. In this study, we investigate the properties of superconductivity in correlated-electron systems by using numerical methods such as the variational Monte Carlo method and the quantum Monte Carlomethod. The Hubbard model is one of basic models for strongly correlated electron systems, and is regarded as the model of cuprate high temperature superconductors. The d-p model is more realistic model for cuprates. The superconducting condensation energy obtained by adopting the Gutzwiller ansatz is in reasonable agreement with the condensation energy estimated for YBa2Cu3O7. We show the phase diagram of the ground state using this method. We have further investigated the stability of striped and checkerboard states in the under-doped region. Holes doped in a half-filled square lattice lead to an incommensurate spin and charge density wave. The relationship of the hole density x and incommensurability δ, δ~x, is satisfied in the lower doping region, as indicated by the variationalMonte Carlocalculations for the two-dimensional Hubbard model. A checkerboard-like charge-density modulation with a roughly period has also been observed by scanning tunneling microscopy experiments in Bi2212 and Na-CCOC compounds. We have performed a variational Monte Carlo simulation on a two-dimensional t-t′-t″- U Hubbard model with a Bi-2212 type band structure and found that the period checkerboard spin modulation, that is characterized by multi Q vectors, is indeed stabilized. We have further performed an investigation by using a quantumMonte Carlomethod, which is a numerical method that can be used to simulate the behavior of correlated electron systems. We present a new algorithm of the quantum Monte Carlo diagonalization that is a method for the evaluation of expectation value without the negative sign problem. We compute pair correlation functions and show that pair correlation is indeed enhanced with hole doping.
We investigate the ground-state properties of two strongly-correlated systems: the two-dimensional
t−J model that can be used to study the high-temperature superconducting phase in the doped antiferromagnet, and the frustrated N\'eel antiferromagnet described by the
J1−J2 Heisenberg model on the square lattice, which is widely considered as the prototype model for spin frustration. In this thesis, we apply to these two systems state-of-the-art quantum Monte Carlo techniques, including the variational and the Green's function Monte Carlo with the fixed-node approximation. Few Lanczos steps are used to systematically improve the accuracy of the trial wave functions. By introducing a suitable regularization scheme for the variational calculations with few Lanczos steps, stable and controllable simulations can be performed up to very large cluster sizes with very good accuracy. In the two-dimensional
t−J model at
J/t=0.4, we show that the accuracy of the Gutzwiller-projected variational state (containing
dx2−y2 pairing) can be improved much by few Lanczos steps; in addition, the fixed-node Monte Carlo with these systematically improvable trial wave functions gives results that are comparable with the best accurate DMRG ones. Our main outcome is that the ground state is homogeneous and no evidence of stripes is detected around the doping
δ=1/8. Indeed, our best approximation to the ground state does not show any tendency towards charge inhomogeneity. Furthermore, our results show that a uniform state containing superconductivity and antiferromagnetism is stabilized at low hole doping, i.e.,
δ≲0.1. In the
J1−J2 Heisenberg model on the square lattice, we use the projected mean-field state that is built from Abrikosov fermions having a
Z2 gauge structure and four Dirac points in the spinon spectrum. No spin or dimer order is found in the strongly frustrated regime and our calculations imply that a spin liquid phase may faithfully represent the exact ground state around
J2/J1=0.5. The few Lanczos step technique is used to systematically improve the accuracy of the variational states both for the ground state and for few relevant low-energy excitations. This procedure allows us to estimate, in a valuable and systemic way, the spin gaps within thermodynamical limit and to show a solid evidence of an unconventional gapless excitation spectrum in the strongly frustrated regime, i.e.,
J2/J1≃0.5. In particular, we found gapless triplet excitations at momenta
(π,0) and
(0,π), which are compatible with the presence of four Dirac points at momenta
(±2π,±2π) in the spinon spectrum.
Many properties of the two-dimensional Hubbard model have been explored for the model parameters appropriate for strongly correlated electronic systems, especially cuprate superconductors.Most of the calculations are done using a well-established dynamical cluster quantum Monte Carlo method.Using this method, we investigate the effect of long-range hoppings on superconductivity with and without the presence of phonons on small clusters.The superconducting transition temperature, T c , is found to generally decrease with a negative next nearest neighbor hopping, t ′ .In the presence of the Holstein phonons, a finite t ′ enhances T c in the under-doped region for the hole-doped system, consistent with band structure calculations and experiment.The validity of the spin-susceptibility-mediated pairing in this model is studied and found to yield symmetries other than d-wave when a finite t ′ is considered.A new numerical algorithm for solving the embedded cluster problems is introduced, and used to calculate the thermodynamic properties of the model on larger clusters, especially those associated with the quantum critical behavior at finite doping.Our results suggest that the quantum critical point (QCP) which separates the Fermi liquid and pseudogap regions, is the second order terminus of the line of first order phase separation transition in the limit when a positive t ′ goes to zero.For small t ′ , the superconducting dome is centered at the QCP, suggesting that charge fluctuations might have a role in the pairing mechanism in this model.I am very thankful to University of Cincinnati for providing me with the opportunity to pursue my education and the support I received during my program.Part of this thesis is a result of my work as a researcher at Louisiana State University.I am also thankful to them for their support.I would like to thank my adviser, Mark Jarrell, who taught me how to be an effective researcher, provided me with the opportunities to interact with other professionals and fully supported me financially for most of the duration of the