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arXiv:cond-mat/9311021 · Physical review. B, Condensed matter

S(k) for Haldane-gap antiferromagnets: Large-scale numerical results versus field theory and experiment

Erik Schwartz Sørensen, Ian K. Affleck

Published May 1, 1994• 32 citations
arXivHTMLPDF

Abstract

The structure function S(k) for the s=1, Haldane-gap antiferromagnetic chain is measured accurately using the recent density-matrix renormalization-group method, with a chain length of 100. Excellent agreement with the nonlinear-\ensuremath{\sigma}-model prediction is obtained, both at k\ensuremath{\approxeq}\ensuremath{\pi}, where a single-magnon process dominates, and at k\ensuremath{\approxeq}0, where a two-magnon process dominates. We repeat our calculation with crystal-field anisotropy chosen to model Ni(${\mathrm{C}}_{2}$${\mathrm{H}}_{8}$${\mathrm{N}}_{2}$${)}_{2}$${\mathrm{NO}}_{2}$(${\mathrm{ClO}}_{4}$), obtaining good agreement with both field-theory predictions and recent experiments. Correlation lengths, gaps, and velocities are determined for both polarizations.

DOI
10.1103/physrevb.49.13235

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arXiv:1104.3633•Physical Review B•Aug 12, 2011•10 citations
The structure function S(k) for the s=1, Haldane-gap antiferromagnetic chain is measured accurately using the recent density-matrix renormalization-group method, with a chain length of 100. Excellent agreement with the nonlinear-\ensuremath{\sigma}-model prediction is obtained, both at k\ensuremath{\approxeq}\ensuremath{\pi}, where a single-magnon process dominates, and at k\ensuremath{\approxeq}0, where a two-magnon process dominates. We repeat our calculation with crystal-field anisotropy chosen to model Ni({\mathrm{C}}_{2}$${\mathrm{H}}_{8}$${\mathrm{N}}_{2}$${)}_{2}$${\mathrm{NO}}_{2}(ClO4{\mathrm{ClO}}_{4}ClO4​), obtaining good agreement with both field-theory predictions and recent experiments. Correlation lengths, gaps, and velocities are determined for both polarizations.
The S=1 antiferromagnetic Heisenberg chain both with and without single-ion anisotropy is studied. Using the recently proposed density-matrix renormalization-group technique of White, we calculate the energy gaps as well as several different correlation functions. The two gaps, ${\mathrm{\ensuremath{\Delta}}}_{\mathrm{\ensuremath{\parallel}}}$ and ${\mathrm{\ensuremath{\Delta}}}_{\mathrm{\ensuremath{\perp}}}$, along with associated correlation lengths and velocities are determined. The numerical results are shown to be in good agreement with theoretical predictions derived from the nonlinear \ensuremath{\sigma} model and a free-boson model. We also study the S=1/2 excitations that occur at the ends of open chains; in particular we study the behavior associated with open boundary conditions, using a model of S=1/2 spins coupled to the free bosons.
We present results of a numerical renormalization-group study of the isotropic S=1 Heisenberg chain. The density-matrix renormalization-group techniques used allow us to calculate a variety of properties of the chain with unprecedented accuracy. The ground-state energy per site of the infinite chain is found to be e0{\mathit{e}}_{0}e0​\ensuremath{\simeq}-1.401 484 038 971(4). Open-ended S=1 chains have effective S=1/2 spins on each end, with exponential decay of the local spin moment away from the ends, with decay length \ensuremath{\xi}\ensuremath{\simeq}6.03(1). The spin-spin correlation function also decays exponentially, and although the correlation length cannot be measured as accurately as the open-end decay length, it appears that the two lengths are identical. The string correlation function shows long-range order, with g(\ensuremath{\infty})\ensuremath{\simeq}-0.374 325 096(2). The excitation energy of the first excited state, a state with one magnon with momentum q=\ensuremath{\pi}, is the Haldane gap, which we find to be \ensuremath{\Delta}\ensuremath{\simeq}0.410 50(2). We find many low-lying excited states, including one- and two-magnon states, for several different chain lengths. The magnons have spin S=1, so the two-magnon states are singlets (S=0), triplets (S=1), and quintuplets (S=2). For magnons with momenta near \ensuremath{\pi}, the magnon-magnon interaction in the triplet channel is shown to be attractive, while in the singlet and quintuplet channels it is repulsive.
The phenomenological expression $\ensuremath{\chi}T∕(N{g}^{2}{\ensuremath{\mu}}_{B}^{2}∕k)={C}_{1n}\phantom{\rule{0.2em}{0ex}}\mathrm{exp}(\ensuremath{-}{W}_{1n}∕T)+{C}_{2n}\phantom{\rule{0.2em}{0ex}}\mathrm{exp}(\ensuremath{-}{W}_{2n}∕T)$ describes very accurately the temperature dependence of the magnetic susceptibility computed for antiferromagnetic rings of Heisenberg spins S=1S=1S=1, whose size nnn is even and ranges from 6 to 20. This expression has been obtained through a strategy justified by scaling considerations together with finite size numerical calculations. For nnn large, the coefficients of the expression converge towards C1=0.125{C}_{1}=0.125C1​=0.125, W1=0.451J{W}_{1}=0.451JW1​=0.451J, C2=0.564{C}_{2}=0.564C2​=0.564, W2=1.793J{W}_{2}=1.793JW2​=1.793J (JJJ is the exchange constant), which are appropriate for describing the susceptibility of the spin-1 Haldane chain. The Curie constant, the paramagnetic Curie--Weiss temperature, the correlation length at T=0T=0T=0 and the Haldane gap are found to be closely related to these coefficients. With this expression, a very good description of the magnetic behavior of Y2BaNiO5{\mathrm{Y}}_{2}\mathrm{Ba}\mathrm{Ni}{\mathrm{O}}_{5}Y2​BaNiO5​ and of Ni(C2H8N2)2NO2ClO4\mathrm{Ni}{({\mathrm{C}}_{2}{\mathrm{H}}_{8}{\mathrm{N}}_{2})}_{2}\mathrm{N}{\mathrm{O}}_{2}\mathrm{Cl}{\mathrm{O}}_{4}Ni(C2​H8​N2​)2​NO2​ClO4​ (NENP), the archetype of the Haldane gap systems, is achieved over the whole temperature range.
Using the density matrix renormalization group (DMRG) technique, we carry out a large scale numerical calculation for the S=2S=2S=2 antiferromagnetic Heisenberg chain. Performing systematic scaling analysis for both the chain length L and the number of optimal states kept in the iterations m, the Haldane gap $\ensuremath{\Delta}(2)$ is estimated accurately as $(0.0876\ifmmode\pm\else\textpm\fi{}0.0013)J.$ Our systematic analysis for the S=2S=2S=2 chains not only clarifies the controversies arising from various DMRG calculations and Monte Carlo simulations, but also sheds light on how to obtain reliable results from the DMRG calculations for other similar complicated systems.
A combination of world-line quantum Monte Carlo and maximum-entropy methods is used to calculate the dynamic structure factor ${\mathit{S}}_{\mathrm{\ensuremath{\alpha}}\mathrm{\ensuremath{\alpha}}}$(q,\ensuremath{\omega}) for one-dimensional antiferromagnets. A comparison to exact results demonstrates that qualitative features of spectra are reproduced, but are broadened. The broadening is frequency dependent with low-frequency features being reproduced most accurately. Peak positions are well described. Results for the Heisenberg model with S\ensuremath{\le}2 demonstrate the qualitative difference between the dynamics of half-integer and integer spins predicted by Haldane. From the positions of the low-temperature q=\ensuremath{\pi} peaks quantitative estimates are produced for the S=1 and 2 gaps. The q=\ensuremath{\pi} peak position for S=1 increases with temperature in agreement with experiment. When on-site anisotropy is included for S=1 a gap splitting results that resembles that found for NENP [Ni(C2{\mathrm{C}}_{2}C2​H8{\mathrm{H}}_{8}H8​N2{\mathrm{N}}_{2}N2​)2{)}_{2})2​NO2{\mathrm{NO}}_{2}NO2​ClO4{\mathrm{ClO}}_{4}ClO4​].
Low-lying magnon dispersion in a S=1S=1S=1 Heisenberg antiferromagnetic (AF) chain is analyzed using the non-Abelian density-matrix-renormalization-group (DMRG) method. The scattering length ab{a}_{\mathrm{b}}ab​ of the boundary coupling and the intermagnon scattering length aaa are determined. The scattering length ab{a}_{\mathrm{b}}ab​ is found to exhibit a characteristic diverging behavior at the crossover point. In contrast, the Haldane gap $\ensuremath{\Delta}$, the magnon velocity vvv, and aaa remain constant at the crossover. Our method allowed estimation of the gap of the S=2S=2S=2 AF chain to be $\ensuremath{\Delta}=0.0891623(9)$ using a chain length longer than the correlation length $\ensuremath{\xi}$.