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arXiv:1905.03065 · Physical review. B./Physical review. B

Competition between antiferromagnetic and charge density wave fluctuations in the extended Hubbard model

Petra Pudleiner, Anna Kauch, Karsten Held, Gang Li

Published Aug 5, 2019• 17 citations
arXivHTMLPDF

Abstract

By extending our victory implementation of the parquet approach to include nonlocal Coulomb interactions, we study the extended Hubbard model on the two-dimensional square lattice with a particular focus on the competition of the nonlocal charge and spin fluctuations. Surprisingly, we find that their competition, as the mechanism driving the phase transition towards the charge density wave, dominates only in a very narrow parameter regime in the immediate vicinity of the phase transition. Due to the special geometry and the Fermi surface topology of the square lattice, antiferromagnetic fluctuations dominate even for sizable next-nearest-neighbor interactions. Our conclusions are based on the consistent observations in both the single- and two-particle quantities, including the self-energy, the single-particle spectral function, the two-particle susceptibility, the density-density vertex function, and the optical conductivity. Our work unbiasedly establishes the connection of these quantities to the charge fluctuations, and the way of interpretation can be readily applied to any many-body method with access to the two-particle vertex.

DOI
10.1103/physrevb.100.075108

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By extending our victory implementation of the parquet approach to include nonlocal Coulomb interactions, we study the extended Hubbard model on the two-dimensional square lattice with a particular focus on the competition of the nonlocal charge and spin fluctuations. Surprisingly, we find that their competition, as the mechanism driving the phase transition towards the charge density wave, dominates only in a very narrow parameter regime in the immediate vicinity of the phase transition. Due to the special geometry and the Fermi surface topology of the square lattice, antiferromagnetic fluctuations dominate even for sizable next-nearest-neighbor interactions. Our conclusions are based on the consistent observations in both the single- and two-particle quantities, including the self-energy, the single-particle spectral function, the two-particle susceptibility, the density-density vertex function, and the optical conductivity. Our work unbiasedly establishes the connection of these quantities to the charge fluctuations, and the way of interpretation can be readily applied to any many-body method with access to the two-particle vertex.
Several new classes of compounds can be modeled in first approximation by electrons on the triangular lattice that interact through on-site repulsion UUU as well as nearest-neighbor repulsion VVV. This extended Hubbard model on a triangular lattice has been studied mostly in the strong coupling limit for only a few types of instabilities. Using the extended two-particle self-consistent approach (ETPSC), that is valid at weak to intermediate coupling, we present an unbiased study of the density and interaction dependent crossover diagram for spin- and charge-density wave instabilities of the normal state at arbitrary wave vector. When UUU dominates over VVV and electron filling is large, instabilities are chiefly in the spin sector and are controlled mostly by Fermi surface properties. Increasing VVV eventually leads to charge instabilities. In the latter case, it is mostly the wave vector dependence of the vertex that determines the wave vector of the instability rather than Fermi surface properties. At small filling, nontrivial instabilities appear only beyond the weak coupling limit. There again, charge-density wave instabilities are favored over a wide range of dopings by large VVV at wave vectors corresponding to $\sqrt{(3)}\ifmmode\times\else\texttimes\fi{}\sqrt{(3)}$ superlattice in real space. Commensurate fillings do not play a special role for this instability. Increasing UUU leads to competition with ferromagnetism. At negative values of UUU or VVV, neglecting superconducting fluctuations, one finds that charge instabilities are favored. In general, the crossover diagram presents a rich variety of instabilities. We also show that thermal charge-density wave fluctuations in the renormalized-classical regime can open a pseudogap in the single-particle spectral weight, just as spin or superconducting fluctuations.
We study the spin and charge fluctuations of the extended Hubbard model with on-site interaction UUU and first neighbor interaction VVV on the two-dimensional square lattice in the weak to intermediate coupling regime. We propose an extension of the two-particle self-consistent approximation that includes the effect of functional derivatives of the pair-correlation functions on irreducible spin and charge vertices. These functional derivatives were ignored in our previous work. We evaluate them assuming particle-hole symmetry. The resulting theory satisfies conservation laws and the Mermin-Wagner theorem. Our current results are in much better agreement with benchmark quantum Monte Carlo results. This theory allows us to reliably determine the crossover temperatures toward renormalized-classical regimes, and hence, the dominant instability as a function of UUU and VVV. We have considered fillings n=1n=1n=1 and n=0.75n=0.75n=0.75. Either spin or charge fluctuations can dominate. The wave vector is self-determined by the approach.
We study the extended Hubbard model on a two-dimensional half-filled square lattice using the dynamical cluster approximation. We present results on the phase boundaries between the paramagnetic metallic (normal) state and the insulating antiferromagnetic state, as well as between the antiferromagnetic and charge-order states. We find hysteresis along the antiferromagnet/charge order and normal/charge-order phase boundaries (at larger values of the on-site interaction), indicating first-order phase transitions. We show that nearest-neighbor interactions lower the critical temperature for the antiferromagnetic phase. We also present results for the effect of nearest-neighbor interactions on the antiferromagnetic phase boundary and for the evolution of spectral functions and energetics across the phase transitions.
We study the square-lattice extended Hubbard model with on-site UUU and nearest-neighbor VVV interactions by exact diagonalization. We show that nonequilibrium quench dynamics can help determine the equilibrium phase transition boundaries, which agree with the calculations of the fidelity metric, dynamical structure factor, and correlation function. At half filling, the phase diagrams in the strong-coupling regime include spin density wave and ${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$-wave superconductivity at large positive UUU, charge density wave (extended s∗{s}^{*}s∗-wave superconductivity) at large positive (negative) VVV, and sss-wave superconductivity at large negative UUU with vanishing VVV. The energies of different particle sectors also help determine the phase separation region. With carrier doping, charge fluctuation results in a strong competition between different orders, making it more difficult to identify the leading instability on finite-size clusters. Nevertheless, the more exotic ppp-wave superconducting pairing is found to be enhanced when the system is heavily overdoped by 37.537.5%--50%37.5 holes, especially in the interaction parameter range relevant to the cuprate superconductors.
Abstract Using a mean-field theory based upon Hartree—Fock approximation, we theoretically investigate the competition between the metallic conductivity, spin order and charge order phases in a two-dimensional half-filled extended Hubbard model on anisotropic triangular lattice. Bond order, double occupancy, spin and charge structure factor are calculated, and the phase diagram of the extended Hubbard model is presented. It is found that the interplay of strong interaction and geometric frustration leads to exotic phases, the charge fluctuation is enhanced and three kinds of charge orders appear with the introduction of the nearest-neighbor interaction. Moreover, for different frustrations, it is also found that the antiferromagnetic insulating phase and nonmagnetic insulating phase are rapidly suppressed, and eventually disappeared as the ratio between the nearest-neighbor interaction and on-site interaction increases. This indicates that spin order is also sensitive to the nearest-neighbor interaction. Finally, the single-site entanglement is calculated and it is found that a clear discontinuous of the single-site entanglement appears at the critical points of the phase transition.
We investigate the quantum many-body instabilities for electrons on the honeycomb lattice at half filling with extended interactions, motivated by a description of graphene and related materials. We employ a recently developed fermionic functional renormalization group scheme, which allows for highly resolved calculations of wave-vector dependences in the low-energy effective interactions. We encounter the expected anti-ferromagnetic spin density wave for a dominant on-site repulsion between electrons, and charge order with different modulations for dominant pure nth{n}^{\text{th}}nth nearest-neighbor repulsive interactions. Novel instabilities towards incommensurate charge density waves take place when nonlocal density interactions among several bond distances are included simultaneously. Moreover, for more realistic Coulomb potentials in graphene including enough nonlocal terms there is a suppression of charge order due to competition effects between the different charge ordering tendencies, and if the on-site term fails to dominate, the semimetallic state is rendered stable. The possibility of a topological Mott insulator being the favored tendency for dominating second-nearest-neighbor interactions is not realized in our results with high momentum resolution.