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arXiv:1402.4359 · Physical Review B

Finite-temperature line shapes of hard-core bosons in quantum magnets: A diagrammatic approach tested in one dimension

Benedikt Fauseweh, Joachim Stolze, Götz Silvester Uhrig

Published Jul 28, 2014• 16 citations
arXivHTMLPDF

Abstract

The dynamics in quantum magnets can often be described by effective models with bosonic excitations obeying a hard-core constraint. Such models can be systematically derived by renormalization schemes such as continuous unitary transformations or by variational approaches. Even in the absence of further interactions the hard-core constraint makes the dynamics of the hard-core bosons nontrivial. Here, we develop a systematic diagrammatic approach to the spectral properties of hard-core bosons at finite temperature. Starting from an expansion in the density of thermally excited bosons in a system with an energy gap, our approach leads to a summation of ladder diagrams. Conceptually, the approach is not restricted to one dimension, but the one-dimensional case offers the opportunity to gauge the method by comparison to exact results obtained via a mapping to Jordan-Wigner fermions. In particular, we present results for the thermal broadening of single-particle spectral functions at finite temperature. The line shape is found to be asymmetric at elevated temperatures and the bandwidth of the dispersion narrows with increasing temperature. Additionally, the total number of thermally excited bosons is calculated and compared to various approximations and analytic results. Thereby, a flexible approach is introduced that can also be applied to more sophisticated and higher dimensional models.

DOI
10.1103/physrevb.90.024428

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The dynamics in quantum magnets can often be described by effective models with bosonic excitations obeying a hard-core constraint. Such models can be systematically derived by renormalization schemes such as continuous unitary transformations or by variational approaches. Even in the absence of further interactions the hard-core constraint makes the dynamics of the hard-core bosons nontrivial. Here, we develop a systematic diagrammatic approach to the spectral properties of hard-core bosons at finite temperature. Starting from an expansion in the density of thermally excited bosons in a system with an energy gap, our approach leads to a summation of ladder diagrams. Conceptually, the approach is not restricted to one dimension, but the one-dimensional case offers the opportunity to gauge the method by comparison to exact results obtained via a mapping to Jordan-Wigner fermions. In particular, we present results for the thermal broadening of single-particle spectral functions at finite temperature. The line shape is found to be asymmetric at elevated temperatures and the bandwidth of the dispersion narrows with increasing temperature. Additionally, the total number of thermally excited bosons is calculated and compared to various approximations and analytic results. Thereby, a flexible approach is introduced that can also be applied to more sophisticated and higher dimensional models.
In this thesis we investigate dynamical correlations of spin systems at finite temperature. Especially we focus on the anomalous decoherence effects found previously in experiments of several quantum magnets. We develop and apply a diagrammatic perturbative approach, which incorporates the hard-core bosonic nature of spin excitations. This allows for a computation of the leading low-temperature contributions to the spectral function. The Jordan-Wigner transformation is used to benchmark the approach against exact results of the XX-chain in a strong transverse field. To tackle also more complex problems and vertex corrections we combine the approach with effective models derived by continuous unitary transformations. We perform an in-depth analysis of the approach to assess its properties in the context of conserving approximations in the sense of Baym and Kadanoff. The key result of this thesis is the investigation of two quantum magnets: BaCu2V2O8 and Cu(NO3)2·2.5D2O. We show that the anomalous decoherence observed can be traced back to non-trivial scattering processes of the hard-core bosonic excitations. This indicates, that quantum coherence plays a significant rolein describing dynamical correlations, even at finite temperature. Finally we show, how additional interactions can be taken into account in the full diagrammatic approach, going beyond a mean-field decoupling.
We present an exact study of the finite-temperature properties of hard-core bosons (HCB's) confined on one-dimensional optical lattices. Our solution of the HCB problem is based on the Jordan-Wigner transformation and properties of Slater determinants. We analyze the effects of the temperature on the behavior of the one-particle correlations, the momentum distribution function, and the lowest natural orbitals. In addition, we compare results obtained using the grand-canonical and canonical descriptions for systems like the ones recently achieved experimentally. We show that even for such small systems, as small as 10 HCB's in 50 lattice sites, there are only minor differences between the energies and momentum distributions obtained within both ensembles.
We develop an exact approach to study the quench dynamics of hard-core bosons initially in thermal equilibrium in one-dimensional lattices. This approach is used to study the sudden expansion of thermal states after confining potentials are switched off. We find that a dynamical fermionization of the momentum distribution occurs at all temperatures. This phenomenon is studied for low initial site occupations, for which the expansion of the cloud is self-similar. In this regime, the occupation of the natural orbitals allows one to distinguish hard-core bosons from noninteracting fermions. We also study the free expansion of initial Mott insulating domains at finite temperature and show that the emergence of off-diagonal one-body correlations is suppressed gradually with increasing temperature. Surprisingly, the melting of the Mott domain is accompanied by an effective cooling of the system. We explain this phenomenon analytically using an equilibrium description based on an emergent local Hamiltonian.
Dynamic correlations of quantum magnets provide valuable information. However, especially at finite temperature, many observations, e.g., by inelastic neutron scattering experiments, are not yet quantitatively understood. Generically, the elementary excitations of gapped quantum magnets are hardcore bosons because no two of them can occupy the same site. The previously introduced diagrammatic Br\"uckner approach dealt with hardcore bosons of a single flavor at finite temperature. Here, this approach is extended to hardcore bosons of several kinds (flavors). The approach based on ladder diagrams is gauged with so far unknown rigorous results for the thermal occupation function of multiflavored hardcore bosons in one dimension with nearest-neighbor hopping. For low temperatures, it works very well. Furthermore, we study to which extent the approach is a conserving approximation. Empirical evidence shows that this is true only in the single-flavor case.
Complex interactions in quantum magnets lead to a variety of phases with manifold correlations, which are measurable at temperatures very low compared to the energy scale of the system. The common expectation is that quantum effects are just suppressed upon increasing temperature due to the additional thermal fluctuations. However, recent inelastic neutron scattering investigations in one- and three-dimensional compounds indicate that interplay between quantum and thermal effects is much more complicated. By combining high-resolution neutron resonance spin-echo measurements with diagrammatic perturbation theory, the authors show that anomalous decoherence effects can also be observed in the time domain, the natural domain for decaying correlations. This offers a complementary view on this phenomenon, allowing for a direct comparison between experimental data and theoretical prediction without the need for intensive data analysis. The specific form of the echo amplitude, in combination with the temperature dependence of the spectral weight, provides a smoking gun signature for nontrivial scattering processes of hard-core bosonic excitations.
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.