Using Wannier function formulation and total energy calculations by first-principles density functional theory (DFT), we derive the underlying spin model of a recently synthesized compound,
Cs2CuAl4O8, having zeolitelike network structure. The computed magnetic interactions show that the interchain Cu-Cu interactions are negligibly small compared to intrachain Cu-Cu interactions, thus characterizing
Cs2CuAl4O8 as a prototypical one-dimensional (1D) spin-
21 system. Interestingly, the DFT-derived 1D spin model features a combination of alternating ferromagnetic-antiferromagnetic interactions, together with the presence of both nearest- and next-nearest-neighbor interactions, making it an unprecedented case. The solution of the derived spin model of the compound using the quantum Monte Carlo technique shows reasonably good agreement with the experimental susceptibility data, measured in the presence of the magnetic field. The presence of spin gap is suggested by quantum Monte Carlo simulations in the zero-field condition, which is cross-checked by a more rigorous exact diagonalization study. Motivated by the intricacy of the derived spin model, we further examine the ground-state properties of this model in the parameter space of exchange interactions, which shows the possibility of driving quantum phase transition between gapped and gapless spin excitation. Our study is expected to shed light on the fascinating world of 1D quantum spin systems.
In this thesis we examine the nature of three magnon excitations in alternating spin/bond ferromagnetic chains. We study a Hamiltonian that describes a chain (composed of two non-identical one-dimensional uniform and homogeneous sublattices) with alternating spin magnitudes, S and
Sspprime, and alternating nearest neighbor interactions,
Jsb1 and
Jsb2. The Recursion Method is used to locate the bound states and their relationship to the three-magnon continuum. The specific cases studied are the S =
Sspprime = 1/2, S =
2Sspprime = 1, and S =
Sspprime = 1 alternating spin chains. We consider not only the effects of spin alternation but also of varying strengths. For each case, we studied different bond sets, more exactly,
Jsb1 = 1 and
Jsb2 equal to 0, 1/4, 1/2 and 1.
We calculate the dynamical structure factors of the magnetization plateau state in the
S=21 bond-alternating spin chain with a next-nearest-neighbor interaction. The results show characteristic behaviors depending on the next-nearest-neighbor interaction $\ensuremath{\alpha}$ and the bond alternation \ensuremath{\delta}. We discuss the lower excited states in comparison with the exact excitation spectrums of an effective Hamiltonian. From the finite size effects, characteristics of the lowest excited states are investigated. The dispersionless mode of the lowest excitation appears in adequate sets of $\ensuremath{\alpha}$ and \ensuremath{\delta}, indicating that the lowest excitation is localized spatially and forms an isolated mode below the excitation continuum. We further calculate the static structure factors. The largest intensity is located at $q=\ensuremath{\pi}$ for small $\ensuremath{\delta}$ in fixed \ensuremath{\alpha}. With increasing \ensuremath{\delta}, the wave number of the largest intensity shifts towards $q=\ensuremath{\pi}/2,$ taking the incommensurate value.
The nature of multimagnon excitations in alternating spin/bond ferromagnetic chains are studied using a combination of scaling methods and the recursion method. Two-magnon excitations for a Heisenberg chain with either alternating spin magnitudes,
S and ${S}^{\ensuremath{'}},$ or alternating nearest-neighbor couplings,
J1 and
J2 can be studied using real-space rescaling techniques. These results are then used to investigate three-magnon excitations using the recursion method.
We study the properties of the ground state and the low-lying excited states of an alternating spin-1 and spin-
21 antiferromagnetic chain with ferromagnetic next-nearest-neighbor coupling with a variety of methods, namely, spin-wave analysis, density-matrix renormalization-group (DMRG) method, and exact-diagonalization method. The ground state of this model with
2N spins is ferrimagnetic with the total spin
SG=N∕2 for all parameter values. In the long chain limit, a gapless excitation is found with characteristics of goldstone mode of the ferromagnetic order with total spin $S={S}_{G}\ensuremath{-}1$. The lowest gapped excitation, however, exists in the total spin
S=SG+1 sector. Interestingly, we find that with the increase in ferromagnetic coupling, spin-wave gapped excitation becomes lower than the massless mode for the large wave numbers. Correspondingly, from DMRG analysis we find that the excitation in the total spin
S=SG+1 is lower than that in the total spin $S={S}_{G}\ensuremath{-}1$ when the size of the chain is short and the ferromagnetic interaction is large. Characteristics of these excitations are also reflected in the low temperature thermodynamic quantities, where the low-energy properties are strongly affected by the system size and the coupling strength.
We discuss spin-
21 one-dimensional (1D) and quasi-1D magnets with competing ferromagnetic nearest-neighbor
J1 and antiferromagnetic next-nearest-neighbor
J exchange interactions in a strong magnetic field
H. It is well known that, due to attraction between magnons, quantum phase transitions (QPTs) take place at
H=Hs from the fully polarized phase to the nematic phase if
J>∣J1∣/4. Such a transition at
J>0.368∣J1∣ is characterized by a softening of the two-magnon bound-state spectrum. Using a bond-operator formalism we propose a bosonic representation of the spin Hamiltonian containing, aside from bosons describing one-magnon spin-1 excitations, a boson describing spin-2 excitations whose spectrum coincides at $H\ensuremath{\ge}{H}_{s}$ with the two-magnon bound-state spectrum obtained before. The presence of the bosonic mode in the theory that softens at
H=Hs makes the QPT consideration substantially standard. In the 1D case at
H<Hs, we find an expression for the magnetization which well describes existing numerical data. Expressions for spin correlators are obtained which coincide with those derived before, either in the limiting case of $J\ensuremath{\gg}|{J}_{1}|$ or using a phenomenological theory. In quasi-1D magnets, we find that the boundary in the
H-
T plane between the fully polarized and the nematic phases is given by ${H}_{s}(0)\ensuremath{-}{H}_{s}(T)\ensuremath{\propto}{T}^{3/2}$. Simple expressions are obtained in the nematic phase for static spin correlators, spectra of magnons and the soft mode, magnetization, and the nematic order parameter. All static two-spin correlation functions are short ranged with the correlation length proportional to
1/ln(1+∣J1∣/J). Dynamical spin susceptibilities are discussed and it is shown that the soft mode can be observed experimentally in the longitudinal channel.