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arXiv:cond-mat/0412275 · Physical Review B

Thermodynamic properties of tetrameric bond-alternating spin chains

Hantao Lu, Y. H. Su, L. Q. Sun, Jun Chang, C. S. Liu, Hong‐Gang Luo, Tao Xiang

Published Apr 29, 2005• 14 citations
arXivHTMLPDF

Abstract

Thermodynamic properties of a tetrameric bond-alternating Heisenberg spin chain with ferromagnetic-ferromagnetic-antiferromagnetic-antiferromagnetic exchange interactions are studied using the transfer-matrix renormalization group and compared to experimental measurements. The temperature dependence of the uniform susceptibility exhibits typical ferrimagnetic features. Both the uniform and staggered magnetic susceptibilities diverge in the limit $T\ensuremath{\rightarrow}0$, indicating that the ground state has both ferromagnetic and antiferromagnetic long-range orders. A double-peak structure appears in the temperature dependence of the specific heat. Our numerical calculation gives a good account for the temperature and field dependence of the susceptibility, the magnetization, and the specific heat for $\mathrm{Cu}{(3\text{\ensuremath{-}}\mathrm{Clpy})}_{2}{({\mathrm{N}}_{3})}_{2}$ $(3\text{\ensuremath{-}}\mathrm{Clpy}=3\text{\ensuremath{-}}\text{Chloroyridine})$.

DOI
10.1103/physrevb.71.144426

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Thermodynamic properties of a tetrameric bond-alternating Heisenberg spin chain with ferromagnetic-ferromagnetic-antiferromagnetic-antiferromagnetic exchange interactions are studied using the transfer-matrix renormalization group and compared to experimental measurements. The temperature dependence of the uniform susceptibility exhibits typical ferrimagnetic features. Both the uniform and staggered magnetic susceptibilities diverge in the limit T\ensuremath→0T\ensuremath{\rightarrow}0T\ensuremath→0, indicating that the ground state has both ferromagnetic and antiferromagnetic long-range orders. A double-peak structure appears in the temperature dependence of the specific heat. Our numerical calculation gives a good account for the temperature and field dependence of the susceptibility, the magnetization, and the specific heat for Cu(3\ensuremath-Clpy)2(N3)2\mathrm{Cu}{(3\text{\ensuremath{-}}\mathrm{Clpy})}_{2}{({\mathrm{N}}_{3})}_{2}Cu(3\ensuremath-Clpy)2​(N3​)2​ (3\ensuremath-Clpy=3\ensuremath-Chloroyridine)(3\text{\ensuremath{-}}\mathrm{Clpy}=3\text{\ensuremath{-}}\text{Chloroyridine})(3\ensuremath-Clpy=3\ensuremath-Chloroyridine).
The thermodynamic properties of a spin S=1/2S=1/2S=1/2 tetrameric Heisenberg antiferromagnetic chain with alternating interactions AF1-AF2-AF1-F{\text{AF}}_{1}{\text{-AF}}_{2}{\text{-AF}}_{1}\text{-F}AF1​-AF2​-AF1​-F (AF and F denote the antiferromagnetic and ferromagnetic couplings, respectively) are studied by means of the transfer-matrix renormalization-group method and Jordan-Wigner transformation. It is found that in the absence of magnetic field, the thermodynamic behaviors are closely related to the gapped low-lying excitations, and a novel structure with three peaks in the temperature dependence of specific heat is unveiled. In a magnetic field, a phase diagram in the temperature-field plane for the couplings satisfying JAF1=JAF2=JF{J}_{{\text{AF}}_{1}}={J}_{{\text{AF}}_{2}}={J}_{\text{F}}JAF1​​=JAF2​​=JF​ is obtained, in which various phases are identified. The temperature dependence of thermodynamic quantities including the magnetization, susceptibility, and specific heat are studied to characterize the corresponding phases. It is disclosed that the magnetization has a crossover behavior at low temperature in the Luttinger liquid phase, which is shown falling into the same class as that in the S=1S=1S=1 Haldane chain. In the plateau regime, the thermodynamic behaviors alter at a certain field, which results from the crossing of two excitation spectra. By means of the fermion mapping, it is uncovered that the system has four spectra from fermion and hole excitations that are responsible for the observed thermodynamic behaviors.
The magnetic susceptibility ${\ensuremath{\chi}}^{*}(t)$ and specific heat C(t)C(t)C(t) versus temperature t of the spin S=1/2S=1/2S=1/2 antiferromagnetic (AF) alternating-exchange (J1{(J}_{1}(J1​ and J2){J}_{2})J2​) Heisenberg chain are studied for the entire range $0<~\ensuremath{\alpha}<~1$ of the alternation parameter $\ensuremath{\alpha}\ensuremath{\equiv}{J}_{2}{/J}_{1}{(J}_{1},$ J2> 0,{J}_{2}>~0,J2​> 0, J2< J1,{J}_{2}<~{J}_{1},J2​< J1​, t=kBT/J1,{t=k}_{\mathrm{B}}{T/J}_{1},t=kB​T/J1​, ${\ensuremath{\chi}}^{*}=\ensuremath{\chi}{J}_{1}{/Ng}^{2}{\ensuremath{\mu}}_{B}^{2}).$ For the uniform chain $(\ensuremath{\alpha}=1),$ the high-accuracy ${\ensuremath{\chi}}^{*}(t)$ and C(t)C(t)C(t) Bethe ansatz data of Kl\"umper and Johnston (unpublished) are shown to agree very well at low t with the respective exact theoretical low-ttt logarithmic correction predictions of Lukyanov [Nucl. Phys. B 522,522,522, 533 (1998)]. Accurate $(\ensuremath{\sim}{10}^{\ensuremath{-}7})$ independent empirical fits to the respective data are obtained over t ranges spanning 25 orders of magnitude, $5\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}25}<~t<~5,$ which contain extrapolations to the respective exact t=0t=0t=0 limits. The infinite temperature entropy calculated using our C(t)C(t)C(t) fit function is within 8 parts in 108{10}^{8}108 of the exact value ln2.\mathrm{ln}2.ln2. Quantum Monte Carlo (QMC) simulations and transfer-matrix density-matrix renormalization group (TMRG) calculations of ${\ensuremath{\chi}}^{*}(\ensuremath{\alpha},t)$ are presented for 0.002< t< 100.002<~t<~100.002< t< 10 and $0.05<~\ensuremath{\alpha}<~1,$ and an accurate $(2\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}4})$ two-dimensional $(\ensuremath{\alpha},t)$ fit to the combined data is obtained for 0.01< t< 100.01<~t<~100.01< t< 10 and $0<~\ensuremath{\alpha}<~1.$ From the low-ttt TMRG data, the spin gap $\ensuremath{\Delta}(\ensuremath{\alpha})$ is extracted for $0.8<~\ensuremath{\alpha}<~0.995$ and compared with previous results, and a fit function is formulated for $0<~\ensuremath{\alpha}<~1$ by combining these data with literature data. We infer from our data that the asymptotic critical regime near the uniform chain limit is only entered for $\ensuremath{\alpha}\ensuremath{\gtrsim}0.99.$ We examine in detail the theoretical predictions of Bulaevskii [Sov. Phys. Solid State 11,11,11, 921 (1969)], for ${\ensuremath{\chi}}^{*}(\ensuremath{\alpha},t)$ and compare them with our results. To illustrate the application and utility of our theoretical results, we model our experimental $\ensuremath{\chi}(T)$ and specific heat Cp(T){C}_{\mathrm{p}}(T)Cp​(T) data for NaV2O5{\mathrm{NaV}}_{2}{\mathrm{O}}_{5}NaV2​O5​ single crystals in detail. The $\ensuremath{\chi}(T)$ data above the spin dimerization temperature ${T}_{\mathrm{c}}\ensuremath{\approx}34\mathrm{K}$ are not in quantitative agreement with the prediction for the S=1/2S=1/2S=1/2 uniform Heisenberg chain, but can be explained if there is a moderate ferromagnetic interchain coupling and/or if J changes with T. Fitting the $\ensuremath{\chi}(T)$ data using our ${\ensuremath{\chi}}^{*}(\ensuremath{\alpha},t)$ fit function, we obtain the sample-dependent spin gap and range $\ensuremath{\Delta}{(T=0)/k}_{\mathrm{B}}=103(2)\mathrm{K},$ alternation parameter $\ensuremath{\delta}(0)\ensuremath{\equiv}(1\ensuremath{-}\ensuremath{\alpha})/(1+\ensuremath{\alpha})=0.034(6)$ and average exchange constant J(0)/kB=640(80)K.{J(0)/k}_{\mathrm{B}}=640(80)\mathrm{K}.J(0)/kB​=640(80)K. The $\ensuremath{\delta}(T)$ and $\ensuremath{\Delta}(T)$ are derived from the data. A spin pseudogap with magnitude $\ensuremath{\approx}0.4\ensuremath{\Delta}(0)$ is consistently found just above Tc,{T}_{\mathrm{c}},Tc​, which decreases with increasing temperature. From our Cp(T){C}_{\mathrm{p}}(T)Cp​(T) measurements on two crystals, we infer that the magnetic specific heat at low temperatures $T\ensuremath{\lesssim}15\mathrm{K}$ is too small to be resolved experimentally, and that the spin entropy at Tc{T}_{\mathrm{c}}Tc​ is too small to account for the entropy of the transition. A quantitative analysis indicates that at Tc,{T}_{\mathrm{c}},Tc​, at least 77% of the entropy change due to the transition at Tc{T}_{\mathrm{c}}Tc​ and associated order parameter fluctuations arise from the lattice and/or charge degrees of freedom and less than 23% from the spin degrees of freedom.
The magnetic and thermodynamic properties of spin-1∕21∕21∕2 Heisenberg diamond chains are investigated in three different cases: (a) J1{J}_{1}J1​, J2{J}_{2}J2​, J3>0{J}_{3}>0J3​>0 (frustrated), (b) J1{J}_{1}J1​, J3<0{J}_{3}<0J3​<0, J2>0{J}_{2}>0J2​>0 (frustrated), and (c) J1{J}_{1}J1​, J2>0{J}_{2}>0J2​>0, J3<0{J}_{3}<0J3​<0 (nonfrustrated), where the bond coupling Ji{J}_{i}Ji​ (i=1,2,3)>0(i=1,2,3)>0(i=1,2,3)>0 stands for an antiferromagnetic (AF) interaction, and <0<0<0 for a ferromagnetic (F) interaction. The density-matrix renormalization-group (DMRG) technique is invoked to study the properties of the system in the ground state, while the transfer-matrix renormalization-group (TMRG) technique is applied to explore the thermodynamic properties. The local magnetic moments, spin-correlation functions, and static structure factors are discussed in the ground state for the three cases. It is shown that the static structure factor S(q)S(q)S(q) shows peaks at wave vectors $q=a\ensuremath{\pi}∕3$ (a=0,1,2,3,4,5)(a=0,1,2,3,4,5)(a=0,1,2,3,4,5) for different couplings in a zero magnetic field, which, however, in the magnetic fields where the magnetization plateau with m=1∕6m=1∕6m=1∕6 pertains, exhibits the peaks only at q=0q=0q=0, $2\ensuremath{\pi}∕3$, and $4\ensuremath{\pi}∕3$, which are found to be couplings independent. The DMRG results of the zero-field static structure factor can be nicely fitted by a linear superposition of six modes, where two fitting equations are proposed. It is observed that the six modes are closely related to the low-lying excitations of the system. At finite temperatures, the magnetization, susceptibility, and specific heat show various behaviors for different couplings. The double-peak structures of the susceptibility, and specific heat against temperature are obtained, where the peak positions and heights are found to depend on the competition of the couplings. It is also uncovered that the XXZXXZXXZ anisotropy of F and AF couplings leads the system of case (c) to display quite different behaviors. In addition, the experimental data of the susceptibility, specific heat, and magnetization for the compound Cu3(CO3)2(OH)2{\mathrm{Cu}}_{3}{(\mathrm{C}{\mathrm{O}}_{3})}_{2}{(\mathrm{O}\mathrm{H})}_{2}Cu3​(CO3​)2​(OH)2​ are fairly compared with our TMRG results.
Properties of the zigzag spin chains with various nearest-neighbor and next-nearest-neighbor interactions are studied by making use of the transfer-matrix renormalization group method. Thermodynamic quantities of the systems (temperature dependence of the susceptibility and the specific heat), as well as the field dependence of the magnetization are analyzed numerically with a high accuracy in the thermodynamic limit. The results have been compared with the recent experimental data on Rb2_22​Cu2_{2}2​Mo3_{3}3​O12_{12}12​.
The magnetization process, the susceptibility, and the specific heat of the spin-1∕21∕21∕2 antiferromagnet (AF)-AF-ferromagnet (F) and F-F-AF trimerized quantum Heisenberg chains have been investigated by means of the transfer matrix renormalization group (TMRG) technique as well as the modified spin-wave (MSW) theory. A magnetization plateau at m=1∕6m=1∕6m=1∕6 for both trimerized chains is observed at low temperature. The susceptibility and the specific heat show various behaviors for different ferromagnetic and antiferromagnetic interactions and in different magnetic fields. The TMRG results of susceptibility and the specific heat can be nicely fitted by a linear superposition of double two-level systems, where two fitting equations are proposed. Three branch excitations, one gapless excitation and two gapful excitations, for both systems are found within the MSW theory. It is observed that the MSW theory captures the main characteristics of the thermodynamic behaviors at low temperatures. The TMRG results are also compared with the possible experimental data.
The thermodynamic properties of the spin-1/2 diamond quantum Heisenberg chain model have been investigated by means of the transfer matrix renormalization group (TMRG) method. Considering different crystal structures, by changing the interactions among different spins and the external magnetic fields, we first investigate the magnetic susceptibility, magnetization, and specific heat of the distorted diamond chain as a model of ferrimagnetic spin systems. The susceptibility and the specific heat show different features for different ferromagnetic (F) and antiferromagnetic (AF) interactions and different magnetic fields. A 1/3 magnetization plateau is observed at low temperature in a magnetization curve. Then, we discuss the theoretical mechanism of the double-peak structure of the magnetic susceptibility and the three-peak structure of the specific heat of the compound Cu3(CO3)2(OH)2, on which an elegant measurement was performed by Kikuchi et al. [Phys. Rev. Lett. 94, 227201 (2005)]. Our computed results are consistent with the main characteristics of the experimental data. Meanwhile, we find that the double-peak structure of susceptibility can be found in several different kinds of spin interactions in the diamond chain. Moreover, a three-peak behavior is observed in the TMRG results of magnetic susceptibility. In addition, we perform calculations relevant for some experiments and explain the characteristics of these materials.