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arXiv:1905.12697 · Physical review. B./Physical review. B

NMR relaxation in the spin-1 Heisenberg chain

Sylvain Capponi, Maxime Dupont, Anders W. Sandvik, Pinaki Sengupta

Published Sep 9, 2019• 18 citations
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Abstract

We consider the isotropic $S=1$ Heisenberg chain with a finite Haldane gap $\mathrm{\ensuremath{\Delta}}$ and use state-of-the-art numerical techniques to investigate its dynamical properties at finite temperature, focusing on the nuclear spin-lattice relaxation rate $1/{T}_{1}$ measured in nuclear magnetic resonance (NMR) experiments, for instance. In particular, we analyze the contributions from modes with momenta close to $q\ensuremath{\approx}0$ and $q\ensuremath{\approx}\ensuremath{\pi}$ as a function of temperature. At high-temperature we observe spin diffusion, while at low-temperature we argue that a simple activated behavior $1/{T}_{1}\ensuremath{\propto}exp(\ensuremath{-}\mathrm{\ensuremath{\Delta}}/T)$ can be observed only at temperatures much smaller than the gap $\mathrm{\ensuremath{\Delta}}$.

DOI
10.1103/physrevb.100.094411

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We consider the isotropic S=1S=1S=1 Heisenberg chain with a finite Haldane gap \ensuremathΔ\mathrm{\ensuremath{\Delta}}\ensuremathΔ and use state-of-the-art numerical techniques to investigate its dynamical properties at finite temperature, focusing on the nuclear spin-lattice relaxation rate 1/T11/{T}_{1}1/T1​ measured in nuclear magnetic resonance (NMR) experiments, for instance. In particular, we analyze the contributions from modes with momenta close to q\ensuremath≈0q\ensuremath{\approx}0q\ensuremath≈0 and q\ensuremath≈\ensuremathπq\ensuremath{\approx}\ensuremath{\pi}q\ensuremath≈\ensuremathπ as a function of temperature. At high-temperature we observe spin diffusion, while at low-temperature we argue that a simple activated behavior 1/T1\ensuremath∝exp(\ensuremath−\ensuremathΔ/T)1/{T}_{1}\ensuremath{\propto}exp(\ensuremath{-}\mathrm{\ensuremath{\Delta}}/T)1/T1​\ensuremath∝exp(\ensuremath−\ensuremathΔ/T) can be observed only at temperatures much smaller than the gap \ensuremathΔ\mathrm{\ensuremath{\Delta}}\ensuremathΔ.
The spin-lattice relaxation rate 1/T1{\mathit{T}}_{1}T1​ and the spin-echo decay rate 1/T2G{\mathit{T}}_{2\mathit{G}}T2G​ for the spin-1/2 antiferromagnetic Heisenberg chain are calculated using quantum Monte Carlo and maximum-entropy analytic continuation. The results are compared with recent analytical calculations by Sachdev. If the nuclear hyperfine form factor Aq{\mathit{A}}_{\mathit{q}}Aq​ is strongly peaked around q=\ensuremath{\pi}, the predicted low-temperature behavior [1/T1{\mathit{T}}_{1}T1​\ensuremath{\sim}ln1/2{\mathrm{ln}}^{1/2}ln1/2(1/T), 1/T2G{\mathit{T}}_{2\mathit{G}}T2G​\ensuremath{\sim}ln1/2{\mathrm{ln}}^{1/2}ln1/2(1/T)/\ensuremath{\surd}T] extends up to temperatures as high as T/J\ensuremath{\approxeq}0.5. If Aq{\mathit{A}}_{\mathit{q}}Aq​ has significant weight for q\ensuremath{\approxeq}0 there are large contributions from diffusive long-wavelength processes not taken into account in the theory, and very low temperatures are needed in order to observe the asymptotic T\ensuremath{\rightarrow}0 forms.
We study dynamical properties at finite temperature (T)(T)(T) of Heisenberg spin chains with random antiferromagnetic exchange couplings, which realize the random singlet phase in the low-energy limit, using three complementary numerical methods: exact diagonalization, matrix-product-state algorithms, and stochastic analytic continuation of quantum Monte Carlo results in imaginary time. Specifically, we investigate the dynamic spin structure factor $S(q,\ensuremath{\omega})$ and its $\ensuremath{\omega}\ensuremath{\rightarrow}0$ limit, which are closely related to inelastic neutron scattering and nuclear magnetic resonance (NMR) experiments (through the spin-lattice relaxation rate 1/T1)1/{T}_{1})1/T1​). Our study reveals a continuous narrow band of low-energy excitations in $S(q,\ensuremath{\omega})$, extending throughout the qqq space, instead of being restricted to $q\ensuremath{\approx}0$ and $q\ensuremath{\approx}\ensuremath{\pi}$ as found in the uniform system. Close to $q=\ensuremath{\pi}$, the scaling properties of these excitations are well captured by the random-singlet theory, but disagreements also exist with some aspects of the predicted qqq dependence further away from $q=\ensuremath{\pi}$. Furthermore we also find spin diffusion effects close to q=0q=0q=0 that are not contained within the random-singlet theory but give non-negligible contributions to the mean 1/T11/{T}_{1}1/T1​. To compare with NMR experiments, we consider the distribution of the local relaxation rates 1/T11/{T}_{1}1/T1​. We show that the local 1/T11/{T}_{1}1/T1​ values are broadly distributed, approximately according to a stretched exponential. The mean 1/T11/{T}_{1}1/T1​ first decreases with TTT, but below a crossover temperature it starts to increase and likely diverges in the limit of a small nuclear resonance frequency ${\ensuremath{\omega}}_{0}$. Although a similar divergent behavior has been predicted and experimentally observed for the static uniform susceptibility, this divergent behavior of the mean 1/T11/{T}_{1}1/T1​ has never been experimentally observed. Indeed, we show that the divergence of the mean 1/T11/{T}_{1}1/T1​ is due to rare events in the disordered chains and is concealed in experiments, where the typical 1/T11/{T}_{1}1/T1​ value is accessed.
Measurements of the spin-lattice relaxation rate 1∕T11∕{T}_{1}1∕T1​ by nuclear magnetic resonance for the one-dimensional Heisenberg antiferromagnet Sr2CuO3{\mathrm{Sr}}_{2}\mathrm{Cu}{\mathrm{O}}_{3}Sr2​CuO3​ have provided evidence for a diffusionlike contribution at finite temperature and small wave vector. By analyzing real-time data for the auto- and nearest-neighbor spin-spin correlation functions obtained by the density-matrix renormalization group I show that such a contribution indeed exists for temperatures T>JT>JT>J, where JJJ is the coupling constant, but that it becomes exponentially suppressed for T⪡JT⪡JT⪡J. I present evidence that the frequency dependence of 1∕T11∕{T}_{1}1∕T1​ in the Heisenberg case is smoothly connected to that in the free fermion case where the exponential suppression of the diffusionlike contribution is easily understood.
We study both the static and dynamic properties of gapped, one-dimensional, Heisenberg, antiferromagnetic, spin chains at finite temperature through an analysis of the O(3) nonlinear sigma model. Exploiting the integrability of this theory, we are able to compute an exact low-temperature expansion of the finite temperature correlators. We do so using a truncated ``form-factor'' expansion and so provide evidence that this technique can be successfully extended to finite temperature. As a direct test, we compute the static zero-field susceptibility and obtain an exact match to the susceptibility derived from the low-temperature expansion of the exact free energy. We also study transport properties, computing both the spin conductance and the NMR-relaxation rate, 1/T1.{1/T}_{1}.1/T1​. We find these quantities to show ballistic behavior. In particular, the computed spin conductance exhibits a nonzero Drude weight at finite temperature and zero applied field. The physics thus described differs from the spin diffusion reported by Takigawa et al. [Phys. Rev. Lett. 76, 2173 (1996)] from experiments on the Haldane gap material, AgVP2S6.{\mathrm{AgVP}}_{2}{S}_{6}.AgVP2​S6​.
Recent developments in density matrix renormalization group/matrix product state techniques allow today for a quantitative computation of dynamical correlations at finite temperature in low-dimensional quantum spin systems. By combining numerical results and field theoretical asymptotic methods, e.g., bosonization, it is now possible to give a full description of the dynamical quantity one is interested in for the range of temperatures experimentally accessible. This enhances of course the possibility of one-to-one comparisons with experiments without having to resort to uncontrolled approximations. Here, the authors focus on the temperature dependence of the NMR spin-lattice relaxation rate 1/T11/{T}_{1}1/T1​ in spin-12\frac{1}{2}21​ chain systems. This quantity is directly related to local, dynamical spin-spin correlation functions. The results agree in the low-temperature regime with bosonization predictions, and show interesting deviations from this behavior at intermediate temperatures.
We study the nuclear spin-lattice relaxation rate 1/T1{1/T}_{1}1/T1​ in the two-leg antiferromagnetic spin-1/2 Heisenberg ladder. More specifically, we consider the contribution to 1/T1{1/T}_{1}1/T1​ from the processes with momentum transfer $(\ensuremath{\pi},\ensuremath{\pi}).$ In the limit of weak coupling between the two chains, this contribution is of activation type with gap $2\ensuremath{\Delta}$ at low temperatures $(\ensuremath{\Delta}$ is the spin gap), but crosses over to a slowly decaying temperature dependence at the crossover temperature $T\ensuremath{\approx}\ensuremath{\Delta}.$ This crossover possibly explains the recent high-temperature NMR results on ladder-containing cuprates by Imai et al.