A Quantum Monte Carlo Study on Mixed-Spin Chains of 1／2-1／2-1-1 and 3／2-3／2-1-1

The ground-state and thermodynamic properties of quantum mixed-spin chains of 1/2-1/2-1-1 and 3/2-3/2-1-1 are investigated by a quantum Monte Carlo simulation with the loop-cluster algorithm. For 1/2-1/2-1-1 chain, we find it hastwo phases separated by an energy-gap vanishing point in the ground-state. For 3/2-3/2-1-1 chain,the numerical results show two energy-gap vanishing points isolated by different phases in its ground-state. Our calculations indicate that all these ground state phases can be understood by means of valence-bond-solid picture, and the thermodynamic behavior at finite temperatures is continuous as a function of parameter α=J2/J1.     

Quantum phase transitions in alternating spin-(1/2, 5/2) Heisenberg chains

The ground state spin-wave excitations and thermodynamic properties of two types of ferrimagnetic chains are investigated: the alternating spin-1/2 spin-5/2 chain and a similar chain with a spin-1/2 pendant attached to the spin-5/2 site. Results for magnetic susceptibility, magnetization and specific heat are obtained through the finite-temperature Lanczos method with the aim of describing the available experimental data, as well as comparison with theoretical results from the semiclassical approximation and the low-temperature susceptibility expansion derived from Takahashi's modified spin-wave theory. In particular, we study in detail the temperature versus magnetic field phase diagram of the spin-1/2 spin-5/2 chain, in which several low-temperature quantum phases are identified: the Luttinger liquid phase, the ferrimagnetic plateau and the fully polarized phase, and the respective quantum critical points and crossover lines.     

Quantum J1-J2 antiferromagnet on a stacked square lattice: influence of the interlayer coupling on the ground-state magnetic ordering

Using the coupled-cluster method and the rotation-invariant Green's function method, we study the influence of the interlayer coupling Jperpendicular on the magnetic ordering in the ground state of the spin-1/2 J1-J2 frustrated Heisenberg antiferromagnet (J1-J2 model) on the stacked square lattice. In agreement with known results for the J1-J2 model on the strictly two-dimensional square lattice (Jperpendicular=0), we find that the phases with magnetic long-range order at small J2Jc2 are separated by a magnetically disordered (quantum paramagnetic) ground-state phase. Increasing the interlayer coupling Jperpendicular >0, the parameter region of this phase decreases, and, finally, the quantum paramagnetic phase disappears for quite small Jperpendicular approximately (0.2-0.3)J1.     

Ground State,Magnetization Process and Bipartite Quantum Entanglement of a Spin-1/2 Ising–Heisenberg Model on Planar Lattices of Interconnected Trigonal Bipyramids

The ground state, magnetization scenario and the local bipartite quantum entanglement of a mixed spin-1/2 Ising–Heisenberg model in a magnetic field on planar lattices formed by identical corner-sharing bipyramidal plaquettes is examined by combining the exact analytical concept of generalized decoration-iteration mapping transformations with Monte Carlo simulations utilizing the Metropolis algorithm. The ground-state phase diagram of the model involves six different phases, namely, the standard ferrimagnetic phase, fully saturated phase, two unique quantum ferrimagnetic phases, and two macroscopically degenerate quantum ferrimagnetic phases with two chiral degrees of freedom of the Heisenberg triangular clusters. The diversity of ground-state spin arrangement is manifested themselves in seven different magnetization scenarios with one, two or three fractional plateaus whose values are determined by the number of corner-sharing plaquettes. The low-temperature values of the concurrence demonstrate that the bipartite quantum entanglement of the Heisenberg spins in quantum ferrimagnetic phases is field independent, but twice as strong if the Heisenberg spin arrangement is unique as it is two-fold degenerate.     

两腿XXZ自旋梯子模型的量子相变与量子临界现象

对于无限大尺寸两腿自旋1/2的XXZ自旋梯子模型,通过运用基于随机行走的张量网络(TN)算法数值模拟出基态波函数,首次尝试研究自旋梯子模型的约化保真度、普适序参量、纠缠熵等物理观测量,并系统研究基态保真度的三维挤点与二维分叉、约化保真度的分叉、局域序参量、普适序参量、纠缠熵和量子相变之间存在的关联关系.基于张量网络表示的算法在任意随机选择初始状态时,可以得到两腿XXZ量子自旋梯子系统简并的对称破缺基态波函数,该基态波函数是由于Z2对称破缺引起的.本文期望所提供的方法可为进一步研究凝聚态物质中热力学极限下的强关联电子量子晶格自旋梯子系统的量子相变和量子临界现象提供一种更有效的强大的工具.     

反对称Spin-1/2阻挫钻石链的基态和磁化行为研究

对含有次近邻节点自旋交换耦合的自旋-1/2伊辛-海森伯钻石链体系进行了研究,利用矩阵对角化和传递矩阵方法对基态磁相和宏观热力学量进行了严格求解,重点探讨了所有交换耦合均为反铁磁耦合时,体系节点伊辛自旋间次近邻相互作用的影响.研究结果表明次近邻节点伊辛自旋存在反铁磁耦合时会增强系统的阻挫效应,引入破坏平移对称性的经典亚铁磁相,使基态呈现出上上上下上上的自旋构型以及磁化曲线新颖的2/3磁化平台,丰富了体系的基态相图和宏观磁性行为.     

Ground-state information geometry and quantum criticality in an inhomogeneous spin model

We investigate the ground-state Riemannian metric and the cyclic quantum distance of an inhomogeneous quantum spin-1/2 chain in a transverse field. This model can be diagonalized by using a general canonical transformation to the fermionic Hamiltonian mapped from the spin system. The ground-state Riemannian metric is derived exactly on a parameter manifold ring S1, which is introduced by performing a gauge transformation to the spin Hamiltonian through a twist operator. The cyclic ground-state quantum distance and the second derivative of the ground-state energy are studied in different exchange coupling parameter regions. Particularly, we show that, in the case of exchange coupling parameter J a = J b, the quantum ferromagnetic phase can be characterized by an invariant quantum distance and this distance will decay to zero rapidly in the paramagnetic phase.     

Quantum coherence and ground-state phase transition in a four-chain Bose–Hubbard model

We study the quantum coherence and ground-state phase transition of a four-chain Bose–Hubbard model with the long-range interaction. In a special four-chain Bose–Hubbard model,i.e., each chain only has one optical potential, four types of the ground-state phases are discovered. The effects of the disorder, the on-site interaction and the long-range interaction on the quantum coherence are studied. For the system without the long-range interaction, the quantum coherence changes from one periodic oscillation to two periodic oscillations as the onsite interaction increases. By considering the long-range interaction, the quantum coherence goes back to one periodic oscillation again. The on-site interaction itself suppresses the quantum coherence, both the on-site interaction and long-range interaction together enhance the quantum coherence with the weak disorder. If the disorder strength is increased beyond a critical value,they start to suppress the quantum coherence. In a regular four-chain Bose–Hubbard model, i.e.,each chain has many optical potentials, the ground-state phase transitions are obtained by using the cluster Gutzwiller mean-field method. Exotic ground-state phases are found, i.e., superfluid phase, integer Mott insulator phase, supersolid phase and loophole insulator phase. The combination of the loophole insulator phase and the supersolid phase expands the lobes with the half-integer filling per site for the small ratio β = t_■/t_⊥.     

Macroscopic ground-state degeneracy and magnetocaloric effect in the exactly solvable spin-1/2 Ising–Heisenberg double-tetrahedral chain

The ground-state degeneracy and magnetocaloric effect in the spin-1/2 Ising–Heisenberg double-tetrahedral chain are exactly investigated. It is demonstrated that the zero-temperature phase diagram involves two classical and two quantum chiral phases with distinct degrees of the macroscopic degeneracy. Different macroscopic degeneracies observed in the latter phases and at individual ground-state phase transitions are confirmed by multiple-peak dependencies of the specific heat and entropy on the magnetic field. The cooling capability of the model is well illustrated by the magnetic-field variations of the isothermal entropy change, temperature isotherms and the magnetic Grüneisen parameter.     

Bipartite entanglement in spin-1/2Heisenberg model

The bipartite entanglement of the two-and three-spin Heisenberg model was investigated by using the concept of negativity.It is found that for the ground-state entanglement of the two-spin model,the negativity always decreases as B increases if A Δ＜y-1,and it may keep a steady value of 0.5in the region of B＜J[(Δ+1)2-y2]1/2if Δ＞y-1,while for that of the three-spin model,the negativity exhibits square wave structures if y=0 or Δ=0.For thermal states,there are two areas showing entanglement,namely,the main region and the sub-region.The main region exists only when Δ＞Δc(Δc1=and(y2-1)/2for the 2-and 3-spin model respectively)and extends in terms of B and T as Δ increases,while the sub-region survives only when y≠0 and shrinks in terms of B and T as Δ increases.     

Ground-state properties and quantum entanglement in rung-dimerized spin-1/2 antiferromagnetic ladder

The ground-state properties and quantum entanglement of the two-leg rung-dimerized spin-1/2 Heisenberg antiferromagnetic ladders are investigated based on the Green? function combined with the Bond mean-field theory. Numerical results show that the ground-state energies do not change with the rung dimerization, and the ground-state gaps are almost proportionate to the rung dimerization coefficient δ and coupling strength α  . Magnetization curves and entanglement measurements demonstrate that there are five magnetic phases, which are identified in the h–δ$h\text{–}\delta$ phase diagram. Entanglement measurements in different phases exhibit distinct behaviors, implying the fundamental differences of the five magnetic phases.     

Degeneracy of the ground-state of antiferromagnetic spin-1/2 Hamiltonians

In the first part of this paper, the extension of the Lieb-Schultz-Mattis theorem to dimensions larger than one is discussed. A counter example to the original formulation of Lieb-Schultz-Mattis and Affleck is exhibited and a more precise statement is formulated. The degeneracy of the ground-state in symmetry breaking phases with long-range order is analyzed. The second and third parts of the paper concern resonating valence-bond (RVB) spin liquids. In these phases the relationship between various authors approaches: Laughlin-Oshikawa, Sutherland, Rokhsar and Kivelson, Read and Chakraborty and the Lieb-Schultz-Mattis-Affleck proposal is studied. The deep physical relation between the degeneracy property and the absence of stiffness is explained and illustrated numerically. A new conjecture is formed concerning the absolute absence of sensitivity of the spin liquid ground-states to any twist of the boundary conditions (thermodynamic limit). In the third part of the paper the relations between the quantum numbers of the degenerate multiplets of the spin liquid phases are obtained exactly. Their relationship with a topological property of the wave functions of the low lying levels of this spin liquid phase is emphasized. In spite of the degeneracy of the ground-state, we explain why these phases cannot exhibit spontaneous symmetry breaking. Received 19 December 2001     

Exact ground states with deconfined gapless excitations for the three-leg spin-1/2 tube

We consider a spin-1/2 tube (a three-leg ladder with periodic boundary conditions) with a Hamiltonian given by two projection operators-one on the triangles and the other on the square plaquettes on the side of the tube-that can be written in terms of Heisenberg and four-spin ring exchange interactions. We identify 3 phases: (i)?for strongly antiferromagnetic exchange on the triangles, an exact ground state with a gapped spectrum can be given as an alternation of spin and chirality singlet bonds between nearest triangles; (ii)?for ferromagnetic exchange on the triangles, we recover the phase of the spin-3/2 Heisenberg chain; (iii)?between these two phases, a gapless incommensurate phase exists. We construct an exact ground state with two deconfined domain walls and a gapless excitation spectrum at the quantum phase transition point between the incommensurate and dimerized phases.     

Identification of intrinsic gapped behavior in spin-1/2 ladder with staggered dimerization

The zero- and low-temperature behaviors of spin-1/2 two-leg ladder with staggered dimerization are investigated by the Green’s function theory. At zero temperature, the ground state phase diagram is explored, wherein the leg-dimer and rung-singlet phases are revealed, which reflect two different intrinsic gapped behaviors. The former is attributed to the bond alternation along the legs, while the latter is due to the strong rung coupling. It is found that the quantum phase transition from one to another is of the first order, which can be clearly signaled by the rung entanglement entropy. At finite temperatures, the temperature dependence of thermodynamic quantities such as the magnetic susceptibility, specific heat, thermal Drude weight and rung entanglement entropy are calculated to characterize the corresponding quantum phases. It is shown that the magnetic behaviors clearly manifest a typical antiferromagnetism at low temperature, which is in accordance with the experimental results. It is also found that the intrinsic gapped low-lying excitations are responsible for the observed thermodynamic behaviors.     

Polarized Micro-Raman Study of the Temperature-Induced Phase Transition In 0.67 Pb（Mg1/3Nb2/3）O3-0.33PbTiO3

Polarized Raman spectra of ferroelectric relaxor 0.67Pb（Mg1/3Nb2/3）O3-0.33PbTiO3 （0.67PMN-0.33PT） single crystal are systematically investigated in a wide temperature range from -196 to 600℃ by micro-Raman scattering technique. The results clearly reveal that there are two structural phase transitions in such composite ferroelectric relaxor： the rhombohedral-tetragonal （R- T） phase transition and the tetragonal-cubic （T- C） phase transition. The former occurs at about TR-T =34℃, corresponding to the vanishing of the soft A1 mode at 106cm^-1 recorded in the parallel polarization. The latter appears at about TT-C = 144℃, which can be verified with the vanishing of mode at 780cm^-1 measured in the crossed polarization.     

Magnetic properties of the spin S = 1/2 Heisenberg chain with hexamer modulation of exchange

We consider the spin-1/2 Heisenberg chain with alternating spin exchange in the presence of additional modulation of exchange on odd bonds with period 3. We study the ground state magnetic phase diagram of this hexamer spin chain in the limit of very strong antiferromagnetic (AF) exchange on odd bonds using the numerical Lanczos method and bosonization approach. In the limit of strong magnetic field commensurate with the dominating AF exchange, the model is mapped onto an effective XXZ Heisenberg chain in the presence of uniform and spatially modulated fields, which is studied using the standard continuum-limit bosonization approach. In the absence of additional hexamer modulation, the model undergoes a quantum phase transition from a gapped phase into the only one gapless Lüttinger liquid (LL) phase by increasing the magnetic field. In the presence of hexamer modulation, two new gapped phases are identified in the ground state at magnetization equal to [Formula: see text] and [Formula: see text] of the saturation value. These phases reveal themselves also in the magnetization curve as plateaus at corresponding values of magnetization. As a result, the magnetic phase diagram of the hexamer chain shows seven different quantum phases, four gapped and three gapless, and the system is characterized by six critical fields which mark quantum phase transitions between the ordered gapped and the LL gapless phases.     

Optical and acoustic properties of 33PbIn1/2Nb1/2O3-35PbMg1/3Nb2/3O3-32PbTiO3 single crystals in an electric field

The influence of different conditions of applying a dc electric field (0 < E < 4 kV/cm) on the behavior of optical transmission and on the acoustic parameters (sound velocity and attenuation) in the [001]- and [011]-oriented single crystals 33Pb(In_1/2Nb_1/2)O₃-35PbMg_1/3Nb_2/3O₃-32PbTiO₃ existing near the morphotropic phase boundary has been investigated. It has been found that the optical transmission, sound velocity, and attenuation sharply change near the phase transition in a narrow range of electric fields for any method of their applying. In the field applied along [001], the change in the sound velocity due to the phase transition is 1.5 times greater than that in the field applied along [011]. This is caused by a larger contribution of the piezoelectric effect to the elastic modulus determining the sound velocity along [001] as compared to [011]. It has been shown that the number, symmetry, and stability of the phases formed in the field depend on the conditions of applying the field.     

ThTiO_4~(-/0),Th_2TiO_6~(-/0)和ThTi_2O_6~(-/0)的电子结构和化学成键的密度泛函理论研究

本文采用B3LYP密度泛函理论方法,探究双核、三核掺杂钍氧簇体系ThTiO_4~(-/0)、Th_2TiO_6~(-/0)和ThTi_2O_6~(-/0)的几何构型、电子结构和化学成键等规律,并与等价电子体(TiO_2)-/0n(n=2,3)进行对比,研究掺杂效应对于掺杂体系的结构和成键等性质的影响.结果表明:掺杂钍氧簇与其等价电子体(TiO_2)-/0n(n=2,3)具有类似的键连方式.ThTiO_4~-中单电子占据的位置与Ti2O-4中单电子的所处位置类似,都是被两个金属原子共用,而Th_2 TiO_6~-,Th Ti_2O_6~-以及Ti_3O_6~-中的单电子均处于那个不含端氧的金属原子上.     

Temperature fluctuations for a finite system of classical spin-1/2 particles

For sufficiently large but finite N independent spin-1/2 paramagnets in a constant magnetic field, the orientation of every spin has the same probability to be parallel or anti-parallel to that of the magnetic field. In our statistical ensemble treatment, all fundamental thermodynamic quantities fluctuate, including the entropy and temperature, and all fluctuations are gradually vanishing as the temperature itself approaches zero. Our approach presents a remedy of infinite temperature fluctuations and reproduces other reasonable results that are given by standard theory.     

Nature of the spin dynamics and 1/3 magnetization plateau in azurite

We present a specific heat and inelastic neutron scattering study in magnetic fields up into the 1/3 magnetization plateau phase of the diamond chain compound azurite Cu3(CO3)2(OH)2. We establish that the magnetization plateau is a dimer-monomer state, i.e., consisting of a chain of S=1/2 monomers, which are separated by S=0 dimers on the diamond chain backbone. The effective spin couplings Jmono/kB=10.1(2) K and Jdimer/kB=1.8(1) K are derived from the monomer and dimer dispersions. They are associated to microscopic couplings J1/kB=1(2) K, J2/kB=55(5) K and a ferromagnetic J3/kB=-20(5) K, possibly as result of dz2} orbitals in the Cu-O bonds providing superexchange (SE) pathways with JSE=6.5 K.