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arXiv:cond-mat/9709235 · Physical review. B, Condensed matter

Dispersion of a single hole in an antiferromagnet

Andrey V. Chubukov, Dirk K. Morr

Published Mar 1, 1998• 37 citations
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Abstract

We revisit the problem of the dispersion of a single hole injected into a quantum antiferromagnet. We applied a spin-density-wave formalism extended to a large number of orbitals and obtained an integral equation for the full quasiparticle Green's function in the self-consistent ``noncrossing'' Born approximation. We found that for $t/J\ensuremath{\gg}1$, the bare fermionic dispersion is completely overshadowed by the self-energy corrections. In this case, the quasiparticle Green's function contains a broad incoherent continuum which extends over a frequency range of $\ensuremath{\sim}6t$. In addition, there exists a narrow region of width $O(\mathrm{JS})$ below the top of the valence band, where the excitations are mostly coherent, though with a small quasiparticle residue $Z\ensuremath{\sim}J/t$. The top of the valence band is located at $(\ensuremath{\pi}/2,\ensuremath{\pi}/2)$. We found that the form of the fermionic dispersion, and, in particular, the ratio of the effective masses near $(\ensuremath{\pi}/2,\ensuremath{\pi}/2)$ strongly depend on the assumptions one makes for the form of the magnon propagator. We argue in this paper that two-magnon Raman scattering as well as neutron-scattering experiments strongly suggest that the zone-boundary magnons are not free particles since a substantial portion of their spectral weight is transferred into an incoherent background. We modeled this effect by introducing a cutoff ${q}_{c}$ in the integration over magnon momenta. We found analytically that for small ${q}_{c},$ the strong-coupling solution for the Green's function is universal, and both effective masses are equal to ${(4JS)}^{\ensuremath{-}1}$. We further computed the full fermionic dispersion for $J/t=0.4$ relevant for ${\mathrm{Sr}}_{2}{\mathrm{CuO}}_{2}{\mathrm{Cl}}_{2}$, and ${t}^{\ensuremath{'}}=\ensuremath{-}0.4J$ and found not only that the masses are both equal to ${(2J)}^{\ensuremath{-}1}$, but also that the energies at $(0,0)$ and $(0,\ensuremath{\pi})$ are equal, the energy at $(0,\ensuremath{\pi}/2)$ is about half of that at $(0,0)$, and the bandwidth for the coherent excitations is around $3J$. All of these results are in full agreement with the experimental data. Finally, we found that weakly damped excitations only exist in a narrow range around $(\ensuremath{\pi}/2,\ensuremath{\pi}/2)$. Away from the vicinity of $(\ensuremath{\pi}/2,\ensuremath{\pi}/2)$, the excitations are overdamped, and the spectral function possesses a broad maximum rather than a sharp quasiparticle peak. This last feature was also reported in photoemission experiments.

DOI
10.1103/physrevb.57.5298

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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.
Self-energy corrections due to to fermion-magnon interaction are studied in the antiferromagnetic state of the $t\ensuremath{-}{t}^{\ensuremath{'}}\ensuremath{-}{t}^{\ensuremath{''}}$ Hubbard model within the noncrossing approximation in the full UUU range from weak to strong coupling. The role of classical (mean-field) features of fermion and magnon dispersion, associated with finite $U,{t}^{\ensuremath{'}},{t}^{\ensuremath{''}}$, are examined on quantum corrections to quasiparticle energy, weight, one-particle density of states, etc. A finite-UUU induced classical dispersion term, absent in the $t\ensuremath{-}J$ model, is found to play an important role in suppressing the quasiparticle weight for states near k=(0,0)\mathbf{k}=(0,0)k=(0,0), as seen in cuprates. For intermediate UUU, the renormalized antiferromagnetic (AF) band gap is found to be nearly half of the classical value, and the weak-coupling limit is quite nontrivial due to strongly suppressed magnon amplitude. For finite ${t}^{\ensuremath{'}}$, the renormalized AF band gap is shown to vanish at a critical interaction strength Uc{U}_{c}Uc​, yielding a spin fluctuation driven first-order AF insulator--paramagnetic metal transition. Quasiparticle dispersion evaluated with the same set of Hubbard model cuprate parameters, as obtained from a recent magnon spectrum fit, provides excellent agreement with angle-resolved photoemission spectroscopy data for Sr2CuO2Cl2{\mathrm{Sr}}_{2}\mathrm{Cu}{\mathrm{O}}_{2}{\mathrm{Cl}}_{2}Sr2​CuO2​Cl2​.
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.
We formulate a quasiparticle theory for a single hole in a quantum antiferromagnet in the limit that the Heisenberg exchange energy is much less than the hopping matrix element, J\ensuremath{\ll}t. We consider the ground state of the spins to be either a quantum N\'eel state or a d-wave resonating-valence-bond (RVB) state. We show in a self-consistent perturbation theory that the hole spectrum is strongly renormalized by the interactions with spin excitations. The hole can be described by a narrow quasiparticle band located at an energy of order -t with a quasiparticle residue of order J/t and a bandwidth of order J. Above the quasiparticle band is an incoherent band of width of order t. Our results indicate that the energy scale for any coherent phenomenon involving the holes is \ensuremath{\delta}J, where \ensuremath{\delta} is the doping concentration. In the N\'eel state we perform a spin-wave expansion on an anisotropic Heisenberg model. In the Ising limit we reproduce previously known results and then expand perturbatively about that limit. In this expansion we find that the holes have a quasiparticle residue of Jz{J}_{z}Jz​/t and a bandwidth of ${J}_{\ensuremath{\perp}}$. In the Heisenberg limit we employ a ``dominant pole'' approximation in which we ignore contributions to the self-energy from the incoherent part of the hole spectrum. A similar technique is used to study the d-wave RVB state. The relevance of our results to recent optical experiments is discussed.
The spectral function of a single hole moving in a two-dimensional antiferromagnetic background is calculated, using the self-consistent Born approximation for the self-energy. For small systems, good agreement is found with the results of exact diagonalization studies. In the thermodynamic limit, the quasiparticle residue, the effective mass, and the incoherent multiple spin-wave background are determined as functions of the ratio of Heisenberg exchange J and hopping amplitude t. The relevance of the single-hole results to the physical problem of a finite hole concentration is briefly discussed.
An analytic approach is presented of electronic one-particle spectra of the one-band Hubbard model at half filling in the antiferromagnetic phase. Starting from the strong-coupling regime U\ensuremath{\gg}:t, a projection technique is used to set up self-consistent coupled equations for the electron Green function, which are valid down to values U\ensuremath{\approx}t. The self-consistent equation for the hole propagator is a direct generalization of the one found from the t-J model. This gives further support to the ``string'' picture, where propagation of holes creates strings of overturned spins with which the holes interact. In the present work hopping of holes (or electrons) with up spin on the down sublattice is also taken into acount, as well as transitions between the lower and upper Hubbard bands. These are shown to change significantly the incoherent part of the t-J model spectra, by smearing out the shake-off peaks, reminiscent of higher bound string states due to multispin scattering. Coherent (quasiparticle) peaks exist at the band edges, on both sides of the insulating gap. We show that with decreasing U the quasiparticle concept loses its meaning for wave vectors at the center of the magnetic Brillouin zone (MBZ). For large values of U the dispersion of the quasiparticle is found to scale with its band width, which is of order J. Extrema are always found at k=(\ensuremath{\pi}/2,\ensuremath{\pi}/2). The weight of the quasiparticle at this k value decreases logarithmically with increasing U. In the strong-coupling limit the spectrum tends to be symmetric, i.e., to become an even function of the frequency around the chemical potential, for any wave vector. For small values of U the dispersion at the edge of the MBZ flattens away, as expected when approaching the noninteracting limit. The spectral function in this regime, for wave vectors away from the edge of the MBZ, is concentrated mainly on one side of the chemical potential.