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arXiv:1606.03985 · Physical review. B./Physical review. B

Temperature dependence of the NMR spin-lattice relaxation rate for spin- 1 2 chains

Emanuele Coira, Peter Barmettler, Thierry Giamarchi, Corinna Kollath

Published Oct 11, 2016• 24 citations
arXivHTMLPDF

Abstract

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 $1/{T}_{1}$ in spin-$\frac{1}{2}$ 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.

DOI
10.1103/physrevb.94.144408

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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.
This thesis is composed by three projects in which we investigate thermal effects in low dimensional quantum spin systems. Thanks to recent developments in DMRG/MPS techniques, it is possible to simulate for such systems the dynamics at finite temperature. This allows us in the first two parts to study the temperature dependence of the NMR spin-lattice relaxation rate and of the INS spectra. Numerical calculations are performed for a wide range of temperatures. This represents a bridge between analytical results available for very low and very high temperatures. Interesting deviations from bosonization results valid at low energy, are seen at temperatures comparable to the energy scale of the system. In the third part we study the temperature and magnetic field dependence of the Grüneisen parameter, a valuable quantity for the detection and investigation of quantum phase transitions. Using an effective theory valid close to criticality, we show deviations from the critical behavior.
Quasi-one-dimensional (1D) antiferromagnets are good candidates to realize a Tomonaga-Luttinger liquid (TLL), describing 1D interacting quantum systems, provided 3D coupling remains small as compared to temperature. In systems such as NiCl2{}_{2}2​-4SC(NH2{}_{2}2​)2{}_{2}2​ (DTN), made of weakly coupled spin S=1S=1S=1 chains, interchain coupling plays an important role at low temperature as it leads to antiferromagnetic long-range order below 111 K, corresponding to a Bose-Einstein condensate of magnons. Using time-dependent numerical simulations at finite temperature, the authors compute here the nuclear magnetic resonance (NMR) relaxation rate 1/T11/{T}_{1}1/T1​, a key experimental quantity, and address the question of the low-temperature crossover between TLL predictions and the higher-temperature regime in purely 111D quantum spins chains. They also comment on the experimental observation of the TLL regime, possibly masked by 333D long-range order in materials such as DTN.
We consider the isotropic S=1S=1S=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/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 $q\ensuremath{\approx}0$ 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 $\mathrm{\ensuremath{\Delta}}$.
The low-temperature properties of spin-1/2 one-dimensional (1D) Heisenberg antiferromagnetic (HAF) chains which have relatively small exchange couplings between the spins can be tuned using laboratory-scale magnetic fields. Magnetization measurements, made as a function of temperature, provide phase diagrams for these systems and establish the quantum critical point (QCP). The evolution of the spin dynamics behavior with temperature and applied field in the quantum critical (QC) region, near the QCP, is of particular interest and has been experimentally investigated in a number of 1D HAFs using neutron scattering and nuclear magnetic resonance as the preferred techniques. In the QC phase both quantum and thermal spin fluctuations are present. As a result of extended spin correlations in the chains, magnon excitations are important at finite temperatures. An expression for the NMR spin-lattice relaxation rate 1/T11/{T}_{1}1/T1​ of probe nuclei in the QC phase of 1D HAFs is obtained by considering Raman scattering processes which induce nuclear spin flips. The relaxation rate expression, which involves the temperature and the chemical potential, predicts scaling behavior of 1/T11/{T}_{1}1/T1​ consistent with recent experimental findings for quasi-1D HAF systems. A simple relationship between 1/T11/{T}_{1}1/T1​ and the deviation of the magnetization from saturation (${M}_{S}\ensuremath{-}M$) is predicted for the QC region.
This thesis is concerned with the numerical study of one-dimensional (1D) spin-1/2 quantum magnets and related method development. Its focus is on the calculation of dynamical spin correlation functions both at zero and finite temperature. This is motivated by the accessibility of dynamical quantities in experiments such as inelastic neutron scattering (INS) and electron spin resonance (ESR). The numerical methods used in this thesis are based on extensions of the density-matrix renormalization group (DMRG) and are formulated in the framework of matrix product states (MPS). While zero-temperature dynamical correlation functions are computed with existing MPS frequency-domain methods, an MPS frequency-domain approach for their calculation at finite temperature is developed in this thesis. The new method combines the Liouville-space formulation of the dynamics with a moment expansion of the dynamical correlation function. The majority of the results are obtained via MPS-based Chebyshev expansions. These numerical techniques are applied to two different model systems describing real materials. The first one is the material copper pyrimidine dinitrate (Cu-PM) which is modeled by a 1D spin-1/2 Heisenberg antiferromagnet with Dzyaloshinskii-Moriya interactions. The spin dynamics of this model is studied in an applied magnetic field and compared to ESR experiments. Zero-temperature calculations for momentum- and frequency-resolved dynamical quantities give direct access to the intensity of the elementary excitations and go beyond the low-energy description by the quantum sine-Gordon model. Thus, a deviation from the Lorentz invariant dispersion for the single-soliton resonance is found. The presence of the strongest boundary bound state previously predicted from a boundary sine-Gordon field theory is confirmed, while composite boundary-bulk excitations have too low intensities to be found in the numerical results. At finite temperature, there is a temperature-induced crossover of the soliton. Moreover, additional temperature effects such as interbreather transitions emerge, which is confirmed by accompanying ESR experiments on Cu-PM over a wide range of the applied field strength. The second system studied in this thesis is the compound BaCu2_22​V2_22​O8_88​. It is shown that the magnetic properties of this quasi-1D material can be described by a strongly alternating antiferromagnetic-ferromagnetic spin-1/2 Heisenberg chain. As found for other dimerized systems, the strong correlations in BaCu2_22​V2_22​O8_88​ persist even at elevated temperatures. Moreover, these correlations lead to an asymmetric lineshape broadening of the magnetic excitations at finite temperature. Upon raising the temperature, an increasingly asymmetric lineshape is observed in high-resolution INS experiments for BaCu2_22​V2_22​O8_88​. In this thesis, the lineshape is calculated by the MPS finite-temperature method developed as a part of this work. Comparing these results to the INS data and the lineshape obtained by a diagrammatic approach, excellent agreement is found over a broad temperature range. This demonstrates that coherent quantum behavior persists at elevated temperatures in BaCu2_22​V2_22​O8_88​ and that it can be predicted quantitatively.
We study the nuclear magnetic resonance (NMR) spin-lattice relaxation rate 1/T11/{T}_{1}1/T1​ in random one-dimensional spin chains as a function of the temperature and disorder strength. In the zero temperature limit, the system displays a disorder-induced quantum phase transition between a critical Tomonaga-Luttinger liquid (TLL) phase and a localized Bose glass phase. The 1/T11/{T}_{1}1/T1​ is investigated across this transition using large-scale simulations based on matrix product state techniques. We find that this quantity can detect the transition and probe the value of the dimensionless TLL parameter KKK. We also compute the NMR relaxation rate distributions for each temperature and disorder strength considered. In particular, we discuss the applicability of the stretched exponential fit to the return-to-equilibrium function to extract the 1/T11/{T}_{1}1/T1​ experimentally. The results presented here should provide valuable insights in regards of future NMR experiments in realistic disordered spin compounds.