Numerical study of Fermi surface has been done using one-band Hubbard model with exact diagonalization method to study the effect of doping factor on Charge Density Wave (CDW) development in Anti ferromagnetic Mott Insulator (AFM) and pseudogap region in cuprate material. In this study the effect of CDW is characterized by Fermi Surface Nesting (FSN) vector in which it might be formed in pseudogap region. The wavelength of CDW increases when the value of disorder, which is representing the doping level in cuprate material, is increased. However, the CDW pattern will dissapear as the doping reaches the value which represented by Hubbard parameters: t = 1 eV, U = 4 eV, µ = 2 eV, and v i = -6 eV , marked by the decreasing of charge density wavelength.
With high-Tc cuprates in mind, properties of correlated dx2-y2-wave superconducting (SC) and antiferromagnetic (AF) states are studied for the Hubbard (t-t'-U) model on square lattices, using a variational Monte Carlo method. We employ simple trial wave functions including only crucial parameters, such as a doublon-holon binding factor indispensable to describe correlated SC and normal states as doped Mott insulators. U/t, t'/t and δ(doping rate) dependence of relevant quantities are systematically calculated. As U/t increases, a sharp crossover of SC properties occurs at U_co/t \sim 10 from a conventional BCS type to a kinetic-energy-driven type for any t'/t. As δdecreases, U_co/t is smoothly connected to the Mott transition point at half filling. For U/t\lsim 5, steady superconductivity corresponding to the cuprates is not found, whereas the d-wave SC correlation function Pd^\infty rapidly increases for U/t\gsim 6 and becomes maximum at U=U_co. Comparing the δdependence of Pd^\infty with experimentally observed dome-shaped Tc and condensation energy, we find that the effective value of
U for the cuprates should be larger than the band width, for which the t-J model is valid. Analyzing the kinetic energy, we reveal that for U>U_co only doped holes (electrons) become charge carriers, which will make a small Fermi surface (hole pocket), but for UU_co is determined by two factors, i.e., the AF spin correlation, which creates singlet pairs (pseudogap), and the charge mobility dominated by Mott physics.
We apply the recently developed slave fermion approach to study the doped Mott insulator in the one-band Hubbard and Hubbard-Heisenberg models. Our results produce several subtle features in the electron spectra and confirm the key role of antiferromagnetic (AFM) correlations in the appearance of the pseudogap. Upon hole doping, the electron spectra exhibit a single peak near the Fermi energy in the local approximation of the Hubbard model where AFM correlations are not included. When AFM correlations are included through an explicit mean-field Heisenberg interaction, a second peak emerges at slightly lower energy and pushes the other peak to higher energy, so that a pseudogap emerges between the two peaks at small doping. Both peaks grow rapidly with increasing doping and eventually merge together, where the pseudogap no longer exists. Detailed analyses of the spectral evolution with doping and the strength of the Heisenberg interaction confirm that the lower-energy peak comes from a polaronic mechanism due to the holon-spinon interaction in the AFM-correlated background and the higher-energy peak arises from the holon hybridization to form the electron quasiparticles. Thus, the pseudogap arises from the interplay of the polaronic and hybridization mechanisms. Our results are in good agreement with previous numerical calculations using the dynamical mean-field theory and its cluster extensions, but give a clearer picture of the underlying physics. Our work provides a promising perspective for clarifying the nature of doped Mott insulators and may serve as a starting point for more elaborate investigations in the future.
The concentration dependences of the band structure, spectral weight, density of states, and Fermi surface in the paramagnetic state are studied in the Hubbard model within cluster pertubation theory with 2 × 2 clusters. Representation of the Hubbard X operators makes it possible to control conservation of the spectral weight in constructing cluster perturbation theory. The calculated value of the ground-state energy is in good agreement with the results obtained using nonperturbative methods such as the quantum Monte Carlo method, exact diagonalization of a 4 × 4 cluster, and the variational Monte Carlo method. It is shown that in the case of hole doping, the states in the band gap (in-gap states) lie near the top of the lower Hubbard band for large values of U and near the bottom of the upper band for small U . The concentration dependence of the Fermi surface strongly depends on hopping to second ( t ′) and third ( t ″) neighbors. For parameter values typical of HTSC cuprates, the existence of three concentration regions with different Fermi surfaces is demonstrated. It is shown that broadening of the spectral electron density with an energy resolution typical of contemporary ARPES leads to a pattern of arcs with a length depending on the concentration. Only an order-of-magnitude decrease in the linewidth makes it possible to obtain the true Fermi surface from the spectral density. The kinks associated with strong electron correlations are detected in the dispersion relation below the Fermi level.
Abstract We investigate the doping evolution of the electronic state of the three-band t-J-U model considering the normal state of the hole-doped high- T c superconducting cuprate. In our model, when some number of holes are doped into the undoped state, the d electron exhibits the charge-transfer (CT)-type Mott-Hubbard transition along with a chemical potential jump. A reduced CT gap is formed from the p band and the coherent component of the d band, and it shrinks due to charge fluctuations as more holes are doped as in the pseudogap (PG) phenomenon. This trend is reinforced as the d-p band hybridization is increased, and a Fermi liquid state is retrieved as in the Kondo effect. These suggest that the PG in the hole-doped cuprate emerges due to the CT transition and the Kondo effect.
We study electronic structure of hole- and electron-doped Mott insulators in the two-dimensional Hubbard model to reach a unified picture for the normal state of cuprate high-
Tc superconductors. By using a cluster extension of the dynamical mean-field theory, we demonstrate that structure of coexisting zeros and poles of the single-particle Green's function holds the key to understand Mott physics in the underdoped region. We show evidence for the emergence of non-Fermi-liquid phase caused by the topological quantum phase transition of Fermi surface by analyzing low-energy charge dynamics. The spectra calculated in a wide range of energy and momentum reproduce various anomalous properties observed in experiments for the high-
Tc cuprates. Our results reveal that the pseudogap in hole-doped cuprates has a
d-wavelike structure only below the Fermi level while it retains non-
d-wave structure with a fully opened gap above the Fermi energy even in the nodal direction due to a zero surface extending over the entire Brillouin zone. In addition to the non-
d-wave pseudogap, the present comprehensive identifications of the spectral asymmetry as to the Fermi energy, the Fermi arc, and the back-bending behavior of the dispersion, waterfall, and low-energy kink, in agreement with the experimental anomalies of the cuprates, do not support that these originate from (the precursors of) symmetry breakings such as the preformed pairing and the
d-density-wave fluctuations, but support that they are direct consequences of the proximity to the Mott insulator. Several possible experiments are further proposed to prove or disprove our zero mechanism.
Since the advent of high-
Tc cuprate superconductors in 1986, strongly correlated electron systems have attracted much attention. Since the cuprates are essentially two-dimensional, low-dimensional systems have moved into the focus of condensed-matter theory. From a theoretical point of view, one-dimensional systems are of particular interest because there are exact numerical and analytical methods which permit detailed studies and deep insights into the many-body problem. In the first part of this thesis, using the numerically exact methods Exact Diagonalization and the Density-Matrix Renormalization Group (DMRG), we investigate the properties of the Tomonaga–Luttinger liquid which is the generic metallic state of matter in one dimension. In particular, we concentrate on the investigation of the so-called Tomonaga–Luttinger liquid parameter which determines the critical exponent
α for the density of states near the Fermi energy. Experimental results for some quasi one-dimensional materials report
α≳1, which would imply
Kρ≲0.17, a value which cannot be reconciled with the bare Hubbard model where
KρH≥0.5, i.e.,
αH≲1/8. We develop new accurate numerical methods to obtain
Kρ and investigate how to obtain such small values for
Kρ for slightly doped charge-density-wave insulators. In the second part of this thesis, using the Thermodynamic Bethe Ansatz (TBA) as exact analytical method, we investigate the one-dimensional Hubbard model in the spindisordered regime, which is characterized by the temperature being much larger than the magnetic energy scale but small compared to the Mott–Hubbard gap. Our study is motivated by the controversy about the Mott–Hubbard insulator in infinite dimensions whose ground state is also spin-disordered. In this system the determination of the precise value of the critical interaction strength Uc where the Mott–Hubbard gap closes is still unsolved. Therefore, we provide an example of a Hubbard-type model with a disordered spin background which can be solved exactly. The thermodynamics of our model can be understood in terms of gapped charged excitations with an effective dispersion which are decoupled form the spin degrees of freedom; the latter contribute only entropically. An interpretation of this regime in terms of a putative interacting-electron system at zero temperature leads to a metal-insulator transition at a finite interaction strength above which the gap opens linearly. Our exact results indicate that the strong-coupling expansion of the ground-state energy cannot be used to locate
Uc. However, the strong-coupling expansion of the gap permits a reliable extrapolation of the critical interaction strength.