Multiple-quantum NMR spin dynamics of inhomogeneous one-dimensional systems in solids

Multiple-quantum NMR spin dynamics of inhomogeneous one-dimensional systems in solids is investigated by analytical and numerical methods. A fermion approach for MQ spin dynamics of one-dimensional inhomogeneous systems is developed in the approximation of the dipole–dipole interactions (DDI) of nearest neighbors. It is shown that only MQ coherences of the zeroth and plus/minus second orders appear in the approximation of the DDI of the nearest neighbors even in inhomogeneous one-dimensional systems. We also investigate MQ dynamics of inhomogeneous chains numerically. Intensities of MQ NMR coherences for a linear chain consisting of 3000 spins are calculated.     

Evolution of spin entanglement and an entanglement witness in multiple-quantum NMR experiments

We investigate the evolution of entanglement in multiple-quantum (MQ) NMR experiments in crystals with pairs of close nuclear 1/2-spins. The initial thermodynamic equilibrium state of the system in a strong external magnetic field evolves under the nonsecular part of the dipolar Hamiltonian. As a result, MQ coherences of the zeroth and plus/minus second orders appear. A simple condition for the emergence of entanglement is obtained. We show that the measure of the spin-pair entanglement—concurrence—coincides qualitatively with the intensity of MQ coherences of the plus/minus second order and, hence, the entanglement can be studied with MQ NMR methods. We introduce an entanglement witness using MQ NMR coherences of the plus/minus second order. The text was submitted by the authors in English.     

The multiple quantum NMR dynamics in systems of equivalent spins with a dipolar ordered initial state

The multiple quantum (MQ) NMR dynamics in the system of equivalent spins with the dipolar ordered initial state is considered. The high symmetry of the Hamiltonian responsible for the MQ NMR dynamics (the MQ Hamiltonian) is used to develop analytic and numerical methods for the investigation of the MQ NMR dynamics in systems consisting of hundreds of spins from the “first principles.” We obtain the dependence of the intensities of the MQ NMR coherences on their orders (profiles of the MQ NMR coherences) for systems of 200–600 spins. It is shown that these profiles may be well approximated by exponential distribution functions. We also compare the MQ NMR dynamics in the systems of equivalent spins having two different initial states, the dipolar ordered state and the thermal equilibrium state in a strong external magnetic field.     

Line shapes of multiple quantum NMR coherences in one-dimensional quantum spin chains in solids

General formulae for intensities of multiple quantum (MQ) NMR coherences in systems of nuclear spins coupled by the dipole-dipole interactions are derived. The second moments of the MQ coherences of zero- and second orders are calculated for infinite linear chains in the approximation of the nearest neighbor interactions. Supercomputer simulations of intensities of MQ coherences of linear chains are performed at different times of preparation and evolution periods of MQ NMR experiments. The second moments obtained from the developed theory are compared with the results of the supercomputer analysis of MQ NMR dynamics. The linewidth information in MQ NMR experiments is discussed.     

Multiple Quantum NMR in One-Dimensional and Nano-Scale Systems: Theory and Computer Simulations

We investigate several exactly solvable models of multiple quantum (MQ) NMR dynamics. We study MQ NMR dynamics of one-dimensional systems (chains and rings) and nano-voids filled with spin-carrying atoms or molecules in a strong external magnetic field. Our focus is the problem of the profile of MQ NMR coherences (i.e., the dependence of the intensities of MQ NMR coherences on their orders). We find that integrable one-dimensional systems exhibit peculiar behavior that does not shed much light on a more generic situation. On the other hand, important lessons can be extracted from our solution for the nano-scale systems. We find that the profile of the intensities of the MQ NMR coherences is rather exponential than Gaussian as was proposed earlier. We also address the cluster growth in the course of the evolution of MQ NMR coherences.     

Entanglement detection in the mixed-spin Ising–XY model

In the present work, we initially verify anisotropy effect on the heat capacity of a mixed-three-spin(1/2,1,1/2) system(where spins(1/2,1/2) have XY interaction and spins(1,1/2) have Ising interaction together) at finite temperatures, then,the pairwise entanglement for spins(1/2,1/2), by means of negativity(as a measure of entanglement) as a function of the temperature T, homogeneous magnetic field B, and anisotropy parameter γ is investigated. In addition, we show that one can find magnetic phase transition points for the spins(1/2,1/2) at finite temperatures and understand properly their behavior with respect to the magnetic field and the anisotropy parameter, via the negativity function. An interval of the magnetic field from the negativity diagram of the spins(1/2,1/2) is presented in which quantum phase transition occurs for the tripartite mixed-three-spin system. Finally, some new interesting entanglement witnesses are introduced by using non-degenerate perturbation theory for the mixed-three-spin system.     

Low temperature MQ NMR dynamics in dipolar ordered state

We investigate analytically and numerically the Multiple Quantum (MQ) NMR dynamics in dipolar ordered spin systems of nuclear spins 1/2 at low temperatures. We consider two different methods of MQ NMR. One of them is based on the measurement of the dipolar energy. The other method uses an additional resonance (π/4)_y-pulse after the preparation period of the standard MQ NMR experiment in solids and allows one to measure the Zeeman energy. Both considered methods are sensitive to the contribution of remote spins in the interaction and to the spin system structure. The QS method is sensitive to the spin number in the molecule while the PS method gives very similar time dependencies of the intensities of MQ coherences for different spin numbers. It is shown that the use of the dipolar ordered initial state has the advantage of exciting the highest order MQ coherences in clusters of 4m identical spins, where m=1,2,3,…, that is impossible to do with the standard MQ method. MQ NMR methods based on the dipolar ordered initial states at low temperatures complement the standard NMR spectroscopy for better studying structures and dynamic processes in solids.     

Exact results on spin dynamics and multiple quantum NMR dynamics in alternating spin-1/2 chains with <Emphasis Type="Italic">XY</Emphasis> Hamiltonian at high temperatures

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.     

Thermal entanglement in the mixed three-spin XXZ Heisenberg model on a triangular cell

We numerically investigate the thermal entanglements of spins （1/2, 1） and spins （1/2, 1/2） in the three-mixed （1/2, 1, 1/2） anisotropic Heisenberg XXZ spin system on a simple triangular cell under an inhomogeneous magnetic field. We show that the external magnetic field induces strong plateau formation in the pairwise thermal entanglement for fixed parame-ters of the Hamiltonian in the cases of ferromagnetic and antiferromagnetic interactions. We also .observe an unexpected critical point at finite temperature in the thermal entanglement of spins （1/2, 1） for the antiferromagnetic case, while the entanglement of spins （1/2, 1） in the ferromagnetic case and the entanglement of spins （1/2, 1/2） in both ferromagnetic and antiferromagnetic cases almost decay exponentially to zero with increasing temperature. The critical point in the en-tanglement of spins （1/2, 1） in the antiferromagnetic case may be a signature of the quantum phase transition at finite temperature.     

Multiple-quantum dynamics of one-dimensional nuclear spin systems in solids

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.     

Dipolar temperature and multiple-quantum NMR dynamics in dipolar ordered-spin systems

We investigate analytically and numerically the multiple-quantum (MQ) NMR dynamics in systems of nuclear spins 1/2 coupled by dipole-dipole interactions in the case of the dipolar-ordered initial state. We suggest a new method of MQ NMR based on the measurement of the dipolar temperature in the quasi-equilibrium state, which establishes after the time of order ω _loc ⁻¹ (ω_loc is the dipolar local field) after the MQ NMR experiment. Manyspin clusters and correlations are created faster in such an experiment than in usual MQ NMR experiments and can be used for the investigation of the many-spin dynamics of nuclear spins in solids. The text was submitted by the authors in English.     

Multipartite Entanglement of a Tetrahedron Lattice

Three-dimensional Heisenberg model in the form of a tetrahedron lattice is investigated. The concurrence and multipartite entanglement are calculated through 2-concurrence C and 4-concurrence C4. The concurrence C and multipartite entanglement G4 depend on different coupling strengths Ji and are decreased when the temperature T is increased. For a symmetric tetrahedron lattice, the concurrence C is symmetric about J1 when J~ is negative while the multipartite entanglement G4 is symmetric about J1 when J2 〈 2. For a regular tetrahedron lattice, the concurrence G of ground state is 1/3 for ferromagnetic case while G = 0 for antiferromagnetic ca.se. However, there is no multipartitc entanglement since C4=0 in a regular tetrahedron lattice. The external magnetic field 13 can increase the maximum value of the concurrence GB and induce two or three peaks in Cn. There is a peak in the multipartite entanglement G4 B when G4B is varied as a function of the temperature T. This peak is mainly induced by the magnetic field B.     

Effects of three-body interactions on the dynamics of entanglement in spin chains

With the consideration of three-body interaction, dynamics of pairwise entanglement in spin chains is studied. The dependence of pairwise entanglement dynamics on the type of coupling, and distance between the spins is analyzed in a finite chain for different initial states. It is found that, for an Ising chain, three-body interactions are not in favor of preparing entanglement between the nearest neighbor spins, while three-body interactions are favorable for creating entanglement between remote spins from a separable initial state. For an isotropic Heisenberg chain, the pairwise concurrence will decrease when three-body interactions are considered both for a separable initial state and for a maximally entangled initial state, however, three-body interactions will retard the decay of the concurrence in an Ising chain when the initial state takes the maximally entangled state.     

Entanglement evolution in a non-Markovian environment

We extend recent theoretical studies of entanglement dynamics in the presence of environmental noise, following the long-time interest of Krzysztof Wodkiewicz in the effects of stochastic models of noise on quantum optical coherences. We investigate the quantum entanglement dynamics of two spins in the presence of classical Ornstein-Uhlenbeck noise, obtaining exact solutions for evolution dynamics. We consider how entanglement can be affected by non-Markovian noise, and discuss several limiting cases.     

Multiple quantum dynamics in linear chains and rings of nuclear spins in solids at low temperatures

Multiple quantum spin dynamics is studied using analytical and numerical methods for one-dimensional finite systems of nuclear spins 12 coupled by dipole-dipole interactions at low temperatures. Exact expressions for intensities of multiple quantum coherences at low temperatures were obtained in the approximation of the nearest neighbor interactions. The time growth of multiple quantum coherences was analyzed numerically when all the dipole-dipole interactions in one-dimensional systems consisting of 6/8 spins were taken into account. It is shown that the growth of multiple quantum coherences gets faster when the temperature decreases, and the intensities of multiple quantum coherences can be negative at low temperatures.     

Exact solutions in the dynamics of alternating open chains of spins s = 1/2 with the XY Hamiltonian and their application to problems of multiple-quantum dynamics and quantum information theory

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.     

{Cu3}单分子磁体在磁场中的热纠缠

本文研究单分子磁体Na₉[Cu₃Na₃(H₂O)₉ (α-AsW₉O₃₃)₂]·26H₂O中三角自旋 环在磁场作用下的热纠缠性质, 利用数值计算求出任意两个Cu²⁺离子量子比特之间的配对纠缠度, 分别记为C₁₂, C₂₃和C₁₃. 研究结果表明, 磁场的方向和大小以及温度对配对纠缠度具有重要影响, 而且参数的变化对C₁₂, C₂₃和C₁₃的影响也是各不相同. 给出外加三个不同方向的磁场时, 配对纠缠度C₁₂, C₂₃和C₁₃各自对应的临界温度T_c随磁场强度的变化图, 由此可以得到单分子磁体三角自旋环中存在纠缠态的参数范围. 通过选择适当的磁场方向和大小以及温度等实验参数, 可以有效地调节和提高单分子磁体中的配对纠缠度. 关键词： 配对纠缠 单分子磁体 三角自旋环     

Decay of multispin multiple-quantum coherent states in the NMR of a solid and the stabilization of their intensity profile with time

Variations, experimentally observed in [14], in the intensity profiles of multiple-quantum (MQ) coherences in the presence of two special types of perturbations are explained on the basis of the theory, earlier developed by the authors, of the growth of the effective size of correlated clusters (the number of correlated spins) and the relaxation of MQ coherent states [23]. The intensity and the character of perturbation were controlled by the experimenters. It is shown that the observed stabilization of profiles with time is not associated with the stabilization of the cluster size. Quite the contrary, a cluster of correlated spins monotonically grows, while the observed variations in the intensity profile and its stabilization with time are attributed to the dependence of the decay rate of an MQ coherence on its order (its position in the MQ spectrum). The results of the theory are in good agreement with the experimental data.     

Entanglement in (1/2,1) Mixed-Spin XY Model with Long-Range Interaction

In this study, we investigate entanglement in a two mixed-spin (1/2,1) XY Heisenberg spin system under an applied magnetic field by considering the long-range interaction with an inverse-square function. The spin-spin coupling constant is considered as a function of the distance between spins. We also discuss the temperature and magnetic field dependence of the thermal entanglement in this system for this interaction. The numerical results show that, in the presence of the long-range interaction, thermal entanglement between spins has a rich behavior dependent upon the interaction strength, temperature and magnetic field. We find that for less than a critical distance there are entanglement plateaus dependent upon the distance between spins, whereas above the critical distance the entanglement can exhibit sudden death.     

ARPES measurements of SnAs electronic band structure

A change in the time dependence of the second moment of the distribution of intensities of coherences with various orders in the spectrum of multiple-quantum NMR in a solid at the inclusion of an inhomogeneous magnetic field in the effective interaction is studied. Both the secular dipole–dipole and nonspecular twoquantum interactions are considered as nucleus–nucleus interactions, which correspond to traditional experimental realizations. It is shown that, with an increase in the magnitude of the inhomogeneous field, an exponential increase in the second moment of multiple-quantum NMR with time changes to a power-law increase. The results obtained in this work indicate that this second moment, which determines the average number of dynamically correlated spins, can be used as a convenient characteristic for studying a transition to a many-body localized state.