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arXiv:cond-mat/0411613 · Journal of Experimental and Theoretical Physics Letters

Exact results on spin dynamics and multiple quantum NMR dynamics in alternating spin-1/2 chains with XY Hamiltonian at high temperatures

Edward B. Fel’dman, M. G. Rudavets

Published Jan 1, 2005• 33 citations
arXivHTMLPDF

Abstract

We extend the picture of a transfer of nuclear spin-1/2 polarization along a homogeneous one-dimensional chain with the XY Hamiltonian to the inhomogeneous chain with alternating nearest neighbor couplings and alternating Larmor frequencies. To this end, we exactly calculate the spectrum of the spin-1/2 XY Hamiltonian of the alternating chain with an odd number of sites. The exact spectrum of the XY Hamiltonian is also applied to study the multiple quantum (MQ) NMR dynamics of the alternating spin-1/2 chain. MQ NMR spectra are shown to have the MQ coherences of zero and ± second orders just as in the case of a homogeneous chain. The intensities of the MQ coherences are calculated.

DOI
10.1134/1.1887913

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We extend the picture of a transfer of nuclear spin-1/2 polarization along a homogeneous one-dimensional chain with the XY Hamiltonian to the inhomogeneous chain with alternating nearest neighbor couplings and alternating Larmor frequencies. To this end, we exactly calculate the spectrum of the spin-1/2 XY Hamiltonian of the alternating chain with an odd number of sites. The exact spectrum of the XY Hamiltonian is also applied to study the multiple quantum (MQ) NMR dynamics of the alternating spin-1/2 chain. MQ NMR spectra are shown to have the MQ coherences of zero and ± second orders just as in the case of a homogeneous chain. The intensities of the MQ coherences are calculated.
Multiple quantum (MQ) nuclear magnetic resonance (NMR) spin dynamics are investigated analytically in infinite one-dimensional (1D) chains of spins 1/2. The representation of spin 1/2 operators with fermion field operators allows to calculate exactly the spin density operator, and hence NMR observables, under a variety of different conditions for 1D spin systems. The exact expressions are valid for all times and for a macroscopic number of coupled spins. The calculations for a 1D spin system initially at thermal equilibrium, and evolving under a 2-quantum/2-spin average dipolar Hamiltonian, in the presence of nearest-neighbor dipolar interactions yield MQ NMR spectra with 0- and 2-quantum coherences only. For a nonequilibrium initial condition with transverse magnetization, the analogous spin dynamics calculations produce MQ NMR spectra with all possible coherences of odd orders. Calculations at the level of perturbation theory, which include next-nearest-neighbor dipolar interactions, generate MQ spectra with higher even order coherences for equilibrium initial condition and evolution under a 2-quantum/2-spin propagator. Consideration of multiple spin correlations, 0-quantum coherences, and rf pulse imperfections are also presented. The relevance and implications of these theoretical results for comparison with the recent MQ NMR experiments of Yesinowski et al. on materials with quasi-one-dimensional distributions of spins, and for MQ NMR of solids in general are discussed.
A method for exactly diagonalizing the XY Hamiltonian of an alternating open chain of spins s = 1/2 has been proposed on the basis of the Jordan-Wigner transformation and analysis of the dynamics of spinless fermions. The multiple-quantum spin dynamics of alternating open chains at high temperatures has been analyzed and the intensities of multiple-quantum coherences have been calculated. The problem of the transfer of a quantum state from one end of the alternating chain to the other is studied. It has been shown that the ideal transfer of qubits is possible in alternating chains with a larger number of spins than that in homogeneous chains.
Multiple-quantum spin dynamics is studied using analytic and numerical methods for one-dimensional finite linear chains and rings of nuclear spins 1/2 coupled by dipole-dipole interactions. An approximation of dipole-dipole interaction between nearest neighbors having the same constants is used to obtain exact expressions for the intensities of the multiple-quantum coherences in the spin systems studied, which are initially in thermal equilibrium and whose evolution is described by a two-spin two-quantum Hamiltonian. An approximation of nearest neighbors with arbitrary dipole-dipole interaction constants is used to establish a simple relationship between the multiple-quantum dynamics and the dynamics of spin systems with an XY Hamiltonian. Numerical methods are developed to calculate the intensities of multiple-quantum coherences in multiple-quantum NMR spectroscopy. The integral of motion is obtained to expand the matrix of the two-spin two-quantum Hamiltonian into two independent blocks. Using the nearest-neighbor approximation the Hamiltonian is factorized according to different values of the projection operator of the total spin momentum on the direction of the external magnetic field. Results of calculations of the multiple-quantum dynamics in linear chains of seven and eight nuclear spins and a six-spin ring are presented. It is shown that the evolution of the intensities of the lowest-order multiple-quantum coherences in linear chains is accurately described allowing for dipole-dipole interaction of nearest and next-nearest neighbors only. Numerical calculations are used to compare the contributions of nearest and remote spins to the intensities of the multiple-quantum coherences.
In this work, quantum correlations in two model systems which can be invesitgated by means of solid-state NMR are considered. The first is a two-spin system in NMR spin-locking experiment, where two schemes of spin-locking are considered. Concurrence is calculated for both schemes assuming the initial thermodynamic equilibrium state. Quantum discord is calculated analytically in the high-temperature approximation. The second model system is the spin-1/2 chain with the XY interaction, where the transfer of multiple quantum (MQ) coherences from one end of the chain to another is studied. The conditions under which the density matrix of the receiver is a block-scaled version of the sender’s density matrix are found.
With the purpose to reveal consistency between multiple quantum (MQ) coherences and entanglement, we investigate numerically the dynamics of these phenomena in one-dimensional linear chains and ring of nuclear spins 1/2 coupled by dipole dipole interactions. As opposed to the calculation of the MQ coherence intensity based on the density matrix describing the spin system as a whole, we consider the "differentiated" intensity related only to the chosen spin pair based on the reduced density matrix. It is shown that the entanglement and the MQ coherence have similar dynamics only for nearest neighbors while we did not obtained any consistency for remote spins.