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arXiv:cond-mat/0111074 · Physical review. B, Condensed matter

Quantum phase transitions in spin- 12 frustrated molecular clusters: The numerical evidence

Yongjun Liu, Chang-De Gong

Published Jan 11, 2002• 1 citation
arXivHTMLPDF

Abstract

By exact diagonalization, we investigate several spin-$\frac{1}{2}$ ${J}_{1}\ensuremath{-}{J}_{2}$ real clusters of molecular scale with different shapes. Our calculations show that when the ratio $\ensuremath{\eta}$ of next-nearest-neighbor to nearest-neighbor bonds is equal to 1, even a cluster of only 25 sites exhibits bulk behaviors and has quantum phase transitions. Two effective critical points are around ${J}_{2}{/J}_{1}=0.3762$ and 0.612, respectively. They are very close to those of the infinite ${J}_{1}\ensuremath{-}{J}_{2}$ square lattice. But when $\ensuremath{\eta}<~0.85,$ the quantum phase transition around ${J}_{2}{/J}_{1}=0.3762$ disappears. By calculating the distributions of the average values of ${S}_{i}^{z},$ the bulk behaviors are demonstrated graphically. In the intermediate phase, the sites on the corners have distinctly different character from the other sites. The distribution is obviously centralized on the corner sites.

DOI
10.1103/physrevb.65.052412

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Using the coupled cluster method for high orders of approximation and complementary exact diagonalization studies we investigate the ground state properties of the spin-1/2 J1−−J2{J}_{1}--{J}_{2}J1​−−J2​ frustrated Heisenberg antiferromagnet on the square lattice. We have calculated the ground state energy, the magnetic order parameter, the spin stiffness, and several generalized susceptibilities to probe magnetically disordered quantum valence-bond phases. We have found that the quantum critical points for both the N\'eel and collinear orders are ${J}_{2}^{c1}\ensuremath{\approx}(0.44\ifmmode\pm\else\textpm\fi{}0.01){J}_{1}$ and ${J}_{2}^{c2}\ensuremath{\approx}(0.59\ifmmode\pm\else\textpm\fi{}0.01){J}_{1}$, respectively, which are in good agreement with the results obtained by other approximations. In contrast to the recent study by [Sirker et al. Phys. Rev. B 73, 184420 (2006)], our data do not provide evidence for the transition from the N\'eel to the valence-bond solid state to be first order. Moreover, our results are in favor of the deconfinement scenario for that phase transition. We also discuss the nature of the magnetically disordered quantum phase.
Using the coupled-cluster method for high orders of approximation and Lanczos exact diagonalization we study the ground-state phase diagram of a quantum spin-12\frac{1}{2}21​ J1{J}_{1}J1​-J2{J}_{2}J2​ model on the square lattice with plaquette structure. We consider antiferromagnetic (J1>0{J}_{1}>0J1​>0) as well as ferromagnetic (J1<0{J}_{1}<0J1​<0) nearest-neighbor interactions together with frustrating antiferromagnetic next-nearest-neighbor interaction J2>0{J}_{2}>0J2​>0. The strength of interplaquette interaction $\ensuremath{\lambda}$ varies between $\ensuremath{\lambda}=1$ (which corresponds to the uniform J1{J}_{1}J1​-J2{J}_{2}J2​ model) and $\ensuremath{\lambda}=0$ (which corresponds to isolated frustrated 4-spin plaquettes). While on the classical level ($s\ensuremath{\rightarrow}\ensuremath{\infty}$) both versions of models (i.e., with ferro- and antiferromagnetic J1{J}_{1}J1​) exhibit the same ground-state behavior, the ground-state phase diagram differs basically for the quantum case s=1/2s=1/2s=1/2. For the antiferromagnetic case (J1>0{J}_{1}>0J1​>0) N\'eel antiferromagnetic long-range order at small J2/J1{J}_{2}/{J}_{1}J2​/J1​ and $\ensuremath{\lambda}\ensuremath{\gtrsim}0.47$ as well as collinear striped antiferromagnetic long-range order at large J2/J1{J}_{2}/{J}_{1}J2​/J1​ and $\ensuremath{\lambda}\ensuremath{\gtrsim}0.30$ appear which correspond to their classical counterparts. Both semiclassical magnetic phases are separated by a nonmagnetic quantum paramagnetic phase. The parameter region, where this nonmagnetic phase exists, increases with decreasing $\ensuremath{\lambda}$. For the ferromagnetic case (J1<0{J}_{1}<0J1​<0) we have the trivial ferromagnetic ground state at small J2/∣J1∣{J}_{2}/|{J}_{1}|J2​/∣J1​∣. By increasing J2{J}_{2}J2​ this classical phase gives way for a semiclassical plaquette phase, where the plaquette block spins of length s=2s=2s=2 are antiferromagnetically long-range ordered. Further increasing of J2{J}_{2}J2​ then yields collinear striped antiferromagnetic long-range order for $\ensuremath{\lambda}\ensuremath{\gtrsim}0.38$, but a nonmagnetic quantum paramagnetic phase $\ensuremath{\lambda}\ensuremath{\lesssim}0.38$.
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The ground entanglement and thermal entanglement in quantum mixed spin chains consisting of two integer spins 1 and two half-integer spins 12\frac{1}{2}21​ arrayed as $\frac{1}{2}\text{\ensuremath{-}}\frac{1}{2}\text{\ensuremath{-}}1\text{\ensuremath{-}}1$ in a unit cell with antiferromagnetic nearest-neighbor couplings J1{J}_{1}J1​ (J2)({J}_{2})(J2​) between the spins of equal (different) magnitudes are investigated by employing the logarithmic negativity as entanglement measure. The ground entanglement transition found here is closely related to the valence-bond-solid phase transition, and the thermal entanglement near the critical point is calculated and it is shown that two distinct behaviors exist in the nearest-neighbor same kind of spins and different kind of spins, respectively.
The coupled cluster method (CCM) is a well-known method of quantum many-body theory, and in this article we present an application of the CCM to the spin-half ${J}_{1}{\ensuremath{-}J}_{2}$ quantum spin model with nearest- and next-nearest-neighbor interactions on the linear chain and the square lattice. We present results for ground-state expectation values of such quantities as the energy and the sublattice magnetization. The presence of critical points in the solution of the CCM equations, which are associated with phase transitions in the real system, is investigated. Completely distinct from the investigation of the critical points, we also make a link between the expansion coefficients of the ground-state wave function in terms of an Ising basis and the CCM ket-state correlation coefficients. We are thus able to present evidence of the breakdown, at a given value of J2/J1,{J}_{2}{/J}_{1},J2​/J1​, of the Marshall-Peierls sign rule which is known to be satisfied at the pure Heisenberg point (J2=0){(J}_{2}=0)(J2​=0) on any bipartite lattice. For the square lattice, our best estimates of the points at which the sign rule breaks down and at which the phase transition from the antiferromagnetic phase to the frustrated phase occurs are, respectively, given by ${J}_{2}{/J}_{1}\ensuremath{\approx}0.26$ and ${J}_{2}{/J}_{1}\ensuremath{\approx}0.61.$
We use the coupled cluster method to study the zero-temperature quantum phase diagram of the spin-$\frac{1}{2}{J}_{1}\text{\ensuremath{-}}{J}_{2}\text{\ensuremath{-}}{J}_{1}^{\ensuremath{\perp}}$ model on the honeycomb bilayer lattice. In each layer, we include both nearest-neighbor and frustrating next-nearest-neighbor antiferromagnetic exchange couplings, of strength J1>0{J}_{1}>0J1​>0 and ${J}_{2}\ensuremath{\equiv}\ensuremath{\kappa}{J}_{1}>0$, respectively. The two layers are coupled by an interlayer nearest-neighbor exchange, with coupling constant ${J}_{1}^{\ensuremath{\perp}}\ensuremath{\equiv}\ensuremath{\delta}{J}_{1}>0$. We calculate directly in the infinite-lattice limit both the ground-state energy per spin and the N\'eel magnetic order parameter, as well as the triplet spin gap. By implementing the method to very high orders of approximation we obtain an accurate estimate for the full boundary of the N\'eel phase in the $\ensuremath{\kappa}\ensuremath{\delta}$ plane. For each value $\ensuremath{\delta}<{\ensuremath{\delta}}_{c}^{>}(0)\ensuremath{\approx}1.70(5)$, we find an upper critical value ${\ensuremath{\kappa}}_{c}(\ensuremath{\delta})$, such that N\'eel order is present for $\ensuremath{\kappa}<{\ensuremath{\kappa}}_{c}(\ensuremath{\delta})$. Conversely, for each value $\ensuremath{\kappa}<{\ensuremath{\kappa}}_{c}(0)\ensuremath{\approx}0.19(1)$, we find an upper critical value ${\ensuremath{\delta}}_{c}^{>}(\ensuremath{\kappa})$, such that N\'eel order persists for $0<\ensuremath{\delta}<{\ensuremath{\delta}}_{c}^{>}(\ensuremath{\kappa})$. Most interestingly, for values of $\ensuremath{\kappa}$ in the range ${\ensuremath{\kappa}}_{c}(0)<\ensuremath{\kappa}<{\ensuremath{\kappa}}^{>}\ensuremath{\approx}0.215(2)$, we find a reentrant behavior such that N\'eel order exists only in the range ${\ensuremath{\delta}}_{c}^{<}(\ensuremath{\kappa})<\ensuremath{\delta}<{\ensuremath{\delta}}_{c}^{>}(\ensuremath{\kappa})$, with ${\ensuremath{\delta}}_{c}^{<}(\ensuremath{\kappa})>0$. These latter upper and lower critical values coalesce when $\ensuremath{\kappa}={\ensuremath{\kappa}}^{>}$, such that ${\ensuremath{\delta}}_{c}^{<}({\ensuremath{\kappa}}^{>})={\ensuremath{\delta}}_{c}^{>}({\ensuremath{\kappa}}^{>})\ensuremath{\approx}0.25(5)$.