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Physical review. B, Condensed matter

Ground-state properties of the half-filled Kondo lattice model: A numerical study

Hiromi Otsuka

Published Jan 15, 1994• 3 citations
Publisher

Abstract

Ground-state properties of the one-dimensional Kondo lattice model are investigated using the quantum Monte Carlo (QMC) simulation method. To reduce the difficulty of the negative sign problem, we employ the variationally optimized singlet wave function. Since the improvement of Monte Carlo sampling efficiency is achieved in the half-filling case, we can perform the simulations on large systems (up to 26-site system). The QMC data on the local spin correlations are closely compared with those of the variational Monte Carlo (VMC) calculations as well as with the exact diagonalization data of the Ruderman-Kittel-Kasuya-Yoshida (RKKY) lattice model. We find that the local spin correlation decays exponentially with the correlation length ${\ensuremath{\xi}}_{\mathit{f}\mathit{f}}$\ensuremath{\sim}2.54 in the QMC data, while ${\ensuremath{\xi}}_{\mathit{f}\mathit{f}}$\ensuremath{\sim}1.08 in the VMC results (J/t=1). This implies the absence of the long-range order (the existence of the spin gap) and the importance of intersite correlation effects which are not taken into account in the VMC results. On the other hand, the system size dependence is almost absent in the Kondo lattice model results, which contrasts the behavior in the RKKY data.

DOI
10.1103/physrevb.49.1557

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Ground-state properties of the one-dimensional Kondo lattice model are investigated using the quantum Monte Carlo (QMC) simulation method. To reduce the difficulty of the negative sign problem, we employ the variationally optimized singlet wave function. Since the improvement of Monte Carlo sampling efficiency is achieved in the half-filling case, we can perform the simulations on large systems (up to 26-site system). The QMC data on the local spin correlations are closely compared with those of the variational Monte Carlo (VMC) calculations as well as with the exact diagonalization data of the Ruderman-Kittel-Kasuya-Yoshida (RKKY) lattice model. We find that the local spin correlation decays exponentially with the correlation length \ensuremathξff{\ensuremath{\xi}}_{\mathit{f}\mathit{f}}\ensuremathξff​\ensuremath{\sim}2.54 in the QMC data, while \ensuremathξff{\ensuremath{\xi}}_{\mathit{f}\mathit{f}}\ensuremathξff​\ensuremath{\sim}1.08 in the VMC results (J/t=1). This implies the absence of the long-range order (the existence of the spin gap) and the importance of intersite correlation effects which are not taken into account in the VMC results. On the other hand, the system size dependence is almost absent in the Kondo lattice model results, which contrasts the behavior in the RKKY data.
In order to better understand Kondo insulators, we have studied both the symmetric and asymmetric Anderson lattices at half filling in one dimension using the density-matrix formulation of the numerical renormalization group. The asymmetric case is treated in the mixed-valence regime. We have calculated the charge gap, the spin gap, and the quasiparticle gap as a function of the repulsive interaction U using open boundary conditions for lattices as large as 24 sites. We find that the charge gap is larger than the spin gap for all U for both the symmetric and asymmetric cases. Ruderman-Kittel-Kasuya-Yosida interactions are evident in the f-spin--f-spin correlation functions at large U in the symmetric case, but are suppressed in the asymmetric case as the f level approaches the Fermi energy. This suppression can also be seen in the staggered susceptibility \ensuremath{\chi}(q=2kF{\mathit{k}}_{\mathit{F}}kF​) and it is consistent with neutron scattering measurements of \ensuremath{\chi}(q) in CeNiSn.
The 2D half-filled Kondo lattice model with exchange JJJ and nearest neighbor hopping ttt is considered. It is shown that this model belongs to a class of Hamiltonians for which zero-temperature auxiliary field Monte Carlo methods may be efficiently applied. We compute the staggered moment and spin and quasiparticle gaps on lattice sizes up to $12\ifmmode\times\else\texttimes\fi{}12$. The competition between the RKKY interaction and Kondo effect leads to a continuous quantum phase transition between antiferromagnetic and spin-gapped insulators. This transition occurs at $J/t\phantom{\rule{0ex}{0ex}}=\phantom{\rule{0ex}{0ex}}1.45\ifmmode\pm\else\textpm\fi{}0.05$.
The half-filled Hubbard model on the honeycomb lattice is investigated by numerically exact large-scale quantum Monte Carlo simulations for lattice sizes up to 2592 sites. By performing careful finite-size scaling for the spin-spin correlation functions, calculated with a high degree of accuracy, we find that the ground state is antiferromagnetically long-range ordered at U / t = 4, where U is the on-site Hubbard interaction and t is the nearest neighbor hopping. Our result is in sharp contrast to a recent report [Meng et al. , Nature 464, 847 (2010)], where instead strong evidence of spin liquid behavior is found.
We performed numerical diagonalization studies of the periodic Anderson Model on finite chains up to 6 sites, in the integral valence limit for T=0. We find that in the weak coupling (Kondo) region the hybridization between f and conduction electrons induces pronounced correlations between the f spins. These correlations are ferromagnetic for low filling and become antiferromagnetic close to half-filling, with a smooth transition between the limiting cases. In no limit can the physics be completely described by a Ruderman–Kittel–Kasuya–Yosida effective spin Hamiltonian, as f and conduction band electrons are always correlated. To study the onset of long range order we considered also a simpler model for the half-filled case, called ‘‘Kondo necklace.’’ We studied the model at T=0 by numerical diagonalization and finite-size scaling, on chains up to 12 sites. We find that below a finite critical value of the Kondo coupling there exists a gapless phase with quasi long range antiferromagnetic correlations.
We investigate the ground state properties of the one- and the two-dimensional Hubbard models using a new variational Monte Carlo method. By generalizing the Gutzwiller variational wave function (GF) to take into account an off-diagonal intersite correlation, we examine the metal-insulator transition mechanism at the half filling. As Kaplan et al. first pointed out, the binding mechanism between doubly occupied sites and empty sites plays a crucial role for this transition; we confirm this by examining the real space correlation function between these two kinds of sites. Results for the spin and the charge structure factors are presented as well as the momentum distribution function and are discussed in connection with the pairing effect. We also find that in less-than half filling, the improvements of the structure factors at 2 k F are realized as compared with GF results.
Superconducting correlation of the Hubbard model on a square lattice is reinvestigated by quantum Monte Carlo method. Results from more than one order of magnitude larger Monte Carlo steps than before are presented to discuss the convergence of the data to the ground state. By examining the dependence on the choice of initial trial states as well as on the Trotter number in detail, the superconducting correlation in the ground state is reliably obtained up to 12×12 lattice away from the half-filling and up to 16×16 lattice at the half-filling, which substantially improve former results near the half-filling. Various channels of pairing in the ground state show no system size dependence and remain quite short ranged at any filling including the region close to the half-filling. Numerical data show further evidence that neither extended s - nor d -wave superconducting state is possible in the two-dimensional Hubbard model.