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Physical review. B, Condensed matter

Quasihole excitation in a quantum antiferromagnet: Variational Monte Carlo calculation

Massimo Boninsegni, Efstratios Manousakis

Published May 1, 1991• 42 citations
Publisher

Abstract

We study a single quasihole excitation in a quantum antiferromagnet using a variational wave function that includes spin-spin as well as spin-hole correlations. The wave function can be cast in the form of a complex correlation operator acting on a Marshall-type wave function for the spin background. Such a correlation operator, featuring momentum-dependent spin-hole correlations, is shown to correspond to a coherent local rotation of the spins, which can be also interpreted as a ``spin-backflow'' current, analogous to the Feynman-Cohen backflow current in helium liquids. The variational Monte Carlo method is used to calculate the hole excitation spectrum on a square lattice for the t-J model with this wave function. Comparing our results with available exact results on a 4\ifmmode\times\else\texttimes\fi{}4 square lattice, we find qualitative and semiquantitative agreement. We provide results obtained on much larger lattices. We find that the quasihole energy band attains its minimum at k=(\ifmmode\pm\else\textpm\fi{}\ensuremath{\pi}/2,\ifmmode\pm\else\textpm\fi{}\ensuremath{\pi}/2) while the hole mass is strongly anisotropic in different directions of k space. The quasihole excitation creates both a planar long-range distortion of the antiferromagnetic (AF) moment of the background \ensuremath{\delta}${\mathit{m}}^{\mathrm{\ifmmode^\circ\else\textdegree\fi{}}}$(r\ensuremath{\rightarrow}\ensuremath{\infty})\ensuremath{\sim}(k\ensuremath{\cdot}r)/${\mathit{r}}^{2}$ and a ferromagnetic moment localized in the immediate neighborhood of the hole, pointing in the perpendicular direction. The magnitude of the ferromagnetic moment depends on the momentum of the excitation, and at the minimum of the hole band only the long-range AF planar distortion is present.

DOI
10.1103/physrevb.43.10353

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Dynamical properties of a single hole in an antiferromagnet

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A finite-size scaling analysis of the spectral function and of the optical conductivity of a single hole moving in an antiferromagnetic background is performed. It is shown that both the low-energy quasiparticle peak and the broad higher-energy structure are robust with increasing cluster size from 4\ifmmode\times\else\texttimes\fi{}4 to \ensuremath{\surd}26 \ifmmode\times\else\texttimes\fi{} \ensuremath{\surd}26 sites. In the absence of spin fluctuations, for most static or dynamical quantities saturation occurs when the size exceeds a characteristic size ${\mathit{N}}_{\mathit{c}}$(${\mathit{J}}_{\mathit{z}}$). Typically, 16- and 26-site clusters give reliable results for ${\mathit{J}}_{\mathit{z}}$>0.75 and ${\mathit{J}}_{\mathit{z}}$>0.3, respectively. The hole optical mass is shown to be very large (>20) in agreement with the small bandwidth. Due to the energy gap to flip a spin in the vicinity of a hole, a small gap \ensuremath{\propto}${\mathit{J}}_{\mathit{z}}$ separates the low-energy \ensuremath{\delta} function from the rest of the spectrum in the dynamical correlation functions. On the other hand, with ${\mathit{J}}_{\mathrm{\ensuremath{\perp}}}$ this gap seems to disappear with increasing system size as one would expect since the spin waves are gapless in the thermodynamic limit. The large momentum dependence of the quasiparticle weight in the isotropic case is inconsistent with a string picture but agrees well with the self-consistent Born approximation.An accurate estimation of the higher-energy part of the spectral functions of the t-J model can be made for momenta close to (0,0) or (\ensuremath{\pi},\ensuremath{\pi}); it consists of a broad featureless band. For momenta close to the Fermi surface, no evidence for excited string states is found. This may be either because the string scenario breaks down or because exact calculations at momenta near (\ensuremath{\pi}/2,\ensuremath{\pi}/2) are limited by the differing geometries of the finite clusters. In the Ising limit, the spectral function also depends crucially on the momentum, but a feature resembling a string excitation is seen for momenta close to (0,0). Our data on the finite-frequency optical conductivity of a single hole in the t-J model reveal that the total spectral weight at finite frequency has a strong size dependence and decreases with increasing size (for J not too small). This suggests that the optical mass and the optical absorption of the t-J model may have been overestimated in the past.

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International Journal of Modern Physics B•Jan 1, 1991•12 citations
We study a single quasihole excitation in a quantum antiferromagnet using a variational wave function that includes spin-spin as well as spin-hole correlations. The wave function can be cast in the form of a complex correlation operator acting on a Marshall-type wave function for the spin background. Such a correlation operator, featuring momentum-dependent spin-hole correlations, is shown to correspond to a coherent local rotation of the spins, which can be also interpreted as a ``spin-backflow'' current, analogous to the Feynman-Cohen backflow current in helium liquids. The variational Monte Carlo method is used to calculate the hole excitation spectrum on a square lattice for the t-J model with this wave function. Comparing our results with available exact results on a 4\ifmmode\times\else\texttimes\fi{}4 square lattice, we find qualitative and semiquantitative agreement. We provide results obtained on much larger lattices. We find that the quasihole energy band attains its minimum at k=(\ifmmode\pm\else\textpm\fi{}\ensuremath{\pi}/2,\ifmmode\pm\else\textpm\fi{}\ensuremath{\pi}/2) while the hole mass is strongly anisotropic in different directions of k space. The quasihole excitation creates both a planar long-range distortion of the antiferromagnetic (AF) moment of the background \ensuremath{\delta}m\ifmmode∘\else\textdegree\fi{\mathit{m}}^{\mathrm{\ifmmode^\circ\else\textdegree\fi{}}}m\ifmmode∘\else\textdegree\fi(r\ensuremath{\rightarrow}\ensuremath{\infty})\ensuremath{\sim}(k\ensuremath{\cdot}r)/r2{\mathit{r}}^{2}r2 and a ferromagnetic moment localized in the immediate neighborhood of the hole, pointing in the perpendicular direction. The magnitude of the ferromagnetic moment depends on the momentum of the excitation, and at the minimum of the hole band only the long-range AF planar distortion is present.
An accurate variational ansatz is proposed for a single quasihole excitation in a two-dimensional quantum antiferromagnet. The trial state includes spin-hole and spin-hole-spin correlations, in addition to background antiferromagnetic spin-spin correlations. Background spin-spin correlations are induced by the Heisenberg antiferromagnetic exchange interaction and describe the zero-point motion of spin waves around the Ne\ifmmode\acute\else\textasciiacute\fi{}el state. Spin-hole and spin-hole correlations describe ``strings'' of spins displaced by one lattice site along the hole path. This is a generalization of the Brinkman-Rice approach to include quantum spin fluctuations. We have used the Monte Carlo method to compute the variational energy and the spectral weight of the quasihole state in the t-J model on the square lattice, with the proposed ansatz. Comparison with exact results for the 4\ifmmode\times\else\texttimes\fi{}4 lattice shows very good agreement for both energy and spectral weight, at k=(\ensuremath{\pi}/2,\ensuremath{\pi}/2) in the range 0\ensuremath{\le}t/J\ensuremath{\le}5. We report results for lattices of several sizes up to 16\ifmmode\times\else\texttimes\fi{}16 in the above range of t/J and for the two values of k where the hole energy band attains its minimum [k=(\ensuremath{\pi}/2,\ensuremath{\pi}/2)] and maximum [k=(0,0)].
We investigate the quantum dynamics of the spins on different Heisenberg antiferromagnetic spin lattice systems. Firstly, we applied the coupled-cluster method to the spin-1/2 antiferromagnetic \emph{XXZ} model on a square lattice by employing an approximation which contains two-body long-range correlations and high-order four-body local correlations. Improvement is found for the ground-state energy, sublattice magnetization, and the critical anisotropy when comparing with the approximation including the two-body correlations alone. We also obtain the full excitation spectrum which is in good agreement with the quantum Monte Carlo results and the high-order spin-wave theory.Secondly, we study the longitudinal excitations of quantum antiferromagnets on a triangular lattice by a recently proposed microscopic many-body approach based on magnon-density waves. We calculate the full longitudinal excitation spectra of the antiferromagnetic Heisenberg model for a general spin quantum number in the isotropic limit. Similar to the square lattice model, we find that, at the center of the first hexagonal Brillouin zone Γ(q=0)\Gamma(\mathbf q=0)Γ(q=0) and at the magnetic ordering wavevectors ±[Q=(4π/3,0)]\pm[\mathbf Q= (4\pi/3,0)]±[Q=(4π/3,0)], the excitation spectra become gapless in the thermodynamic limit, due to the slow, logarithmic divergence of the structure factor. However, these longitudinal modes on two-dimensional models may be considered as quasi-gapped, as any finite-size effect or small anisotropy will induce a large energy gap, when compared with the counterpart of the transverse spin-wave excitations. We have also investigated the excited states of the quasi-one-dimensional quantum antiferromagnets on hexagonal lattices, including the longitudinal modes based on the magnon-density waves. A model Hamiltonian with a uniaxial single-ion anisotropy is first studied by a spin-wave theory based on the one-boson method; the ground state thus obtained is employed for the study of the longitudinal modes. The full energy spectra of both the transverse modes (i.e., magnons) and the longitudinal modes are obtained as functions of the nearest-neighbor coupling and the anisotropy constants. We have found two longitudinal modes due to the non-collinear nature of the triangular antiferromagnetic order, similar to that of the phenomenological field theory approach by Affleck. The excitation energy gaps due to the anisotropy and the energy gaps of the longitudinal modes without anisotropy are then investigated. We then compares our results for the longitudinal energy gaps at the magnetic wavevectors with the experimental results for several antiferromagnetic compounds with both integer and non-integer spin quantum numbers, and we find good agreements after the higher-order contributions are included in our calculations.
The nature of quantum spin liquids is studied for the spin-1/21/21/2 antiferromagnetic Heisenberg model on a square lattice containing exchange interactions between nearest-neighbor sites, J1J_1J1​, and those between next-nearest-neighbor sites, J2J_2J2​. We perform variational Monte Carlo simulations together with the quantum-number-projection technique and clarify the phase diagram in the ground state together with its excitation spectra. We obtain the nonmagnetic phase in the region 0.4<J2/J1≤0.60.4< J_2/J_1\le 0.60.4<J2​/J1​≤0.6 sandwiched by the staggered and stripe antiferromagnetic (AF) phases. Our direct calculations of the spin gap support the notion that the triplet excitation from the singlet ground state is gapless in the range of 0.4<J2/J1≤0.50.4 < J_2/J_1 \le 0.50.4<J2​/J1​≤0.5, while the gapped valence-bond-crystal (VBC) phase is stabilized for 0.5<J2/J1≤0.60.5 < J_2/J_1 \le 0.60.5<J2​/J1​≤0.6. The VBC order is likely to have the columnar symmetry with a spontaneous symmetry breaking of the C4vC_{4v}C4v​ symmetry. The power-law behaviors of the spin-spin and dimer-dimer correlation functions in the gapless region are consistent with the emergence of the algebraic quantum-spin-liquid phase (critical phase). The exponent of the spin correlation ⟨S(0)S(r)⟩∝1/rz+η\langle S(0)S(r)\rangle \propto 1/r^{z+η}⟨S(0)S(r)⟩∝1/rz+η at a long distance rrr appears to increase from z+η∼1z+η\sim 1z+η∼1 at J2/J1∼0.4J_2/J_1\sim0.4J2​/J1​∼0.4 toward the continuous transition to the VBC phase at J1/J1∼0.5J_1/J_1\sim0.5J1​/J1​∼0.5. Our results, however, do not fully exclude the possibility of a direct quantum transition between the staggered AF and VBC phases with a wide critical region and deconfined criticality.
A finite-size scaling analysis of the spectral function and of the optical conductivity of a single hole moving in an antiferromagnetic background is performed. It is shown that both the low-energy quasiparticle peak and the broad higher-energy structure are robust with increasing cluster size from 4\ifmmode\times\else\texttimes\fi{}4 to \ensuremath{\surd}26 \ifmmode\times\else\texttimes\fi{} \ensuremath{\surd}26 sites. In the absence of spin fluctuations, for most static or dynamical quantities saturation occurs when the size exceeds a characteristic size Nc{\mathit{N}}_{\mathit{c}}Nc​(Jz{\mathit{J}}_{\mathit{z}}Jz​). Typically, 16- and 26-site clusters give reliable results for Jz{\mathit{J}}_{\mathit{z}}Jz​>0.75 and Jz{\mathit{J}}_{\mathit{z}}Jz​>0.3, respectively. The hole optical mass is shown to be very large (>20) in agreement with the small bandwidth. Due to the energy gap to flip a spin in the vicinity of a hole, a small gap \ensuremath{\propto}Jz{\mathit{J}}_{\mathit{z}}Jz​ separates the low-energy \ensuremath{\delta} function from the rest of the spectrum in the dynamical correlation functions. On the other hand, with ${\mathit{J}}_{\mathrm{\ensuremath{\perp}}}$ this gap seems to disappear with increasing system size as one would expect since the spin waves are gapless in the thermodynamic limit. The large momentum dependence of the quasiparticle weight in the isotropic case is inconsistent with a string picture but agrees well with the self-consistent Born approximation.An accurate estimation of the higher-energy part of the spectral functions of the t-J model can be made for momenta close to (0,0) or (\ensuremath{\pi},\ensuremath{\pi}); it consists of a broad featureless band. For momenta close to the Fermi surface, no evidence for excited string states is found. This may be either because the string scenario breaks down or because exact calculations at momenta near (\ensuremath{\pi}/2,\ensuremath{\pi}/2) are limited by the differing geometries of the finite clusters. In the Ising limit, the spectral function also depends crucially on the momentum, but a feature resembling a string excitation is seen for momenta close to (0,0). Our data on the finite-frequency optical conductivity of a single hole in the t-J model reveal that the total spectral weight at finite frequency has a strong size dependence and decreases with increasing size (for J not too small). This suggests that the optical mass and the optical absorption of the t-J model may have been overestimated in the past.
The self-consistent Born approximation for the self-energy and the wave function of a single hole moving in a two-dimensional quantum antiferromagnet is used to calculate various spin-correlation functions that characterize the perturbation induced by the hole. The results for these correlation functions agree with the available small-cluster calculations. The hole-spin correlation functions decay asymptotically with the distance from the hole as a power law and exhibit a dipolar distortion of the antiferromagnet. The quasiparticle spectral weight remains finite.
We solved numerically the integral equation for the selfenergy which describes the motion of a single hole in a two-dimensional quantum antiferromagnet (AF) within the selfconsistent Born approximation. This formulation stresses the similarity of the AF-spin polaron with the standard polaron problem. We confine our calculation to finite cluster geometries and compare with results from previous exact diagonalization studies. The spectral function is characterized by a narrow quasiparticle (qp) peak at the low energy side of the spectra, which appears to be well separated from the incoherent band part for large enough J values. For small J we find a reduced width of ~7t for the incoherent band. The bottom of the coherent qp band always occurs at (±π/2, ±π/2). Its bandwidth initially increases with J until J≃t and then decreases as 2t2/J. A complete characterization of our solution is given, including the dispersion relation and effective masses of this quasiparticle. The comparison with exact diagonalization studies for a 4×4 cluster is remarkably good. From our results we see that a lattice of 16×16 sites describes adequately the thermodynamic limit. We conclude that the simple Born approximation is a valuable scheme to characterize the dynamics of one hole in the t-J model. both in the perturbative and the strong coupling regimes.