We are considering the interplay between several non-magnetic impurities in the spin-(1/2) Heisenberg antiferromagnet in chains, ladders and planes by introducing static vacancies in numerical quantum Monte Carlo simulations. The effective potential between two and more impurities is accurately determined, which gives a direct measure of the quantum correlations in the systems. Large effective interaction potentials are an indication of strong quantum correlations in the system and reflect the detailed nature of the valence bond ground states. In two-dimensions (2D) the interactions are smaller, but can still be analyzed in terms of valence bonds.
The effects of spin-1 impurities introduced in dimerized antiferromagnetic spin chains are studied using Lanczos diagonalization and quantum Monte Carlo simulations. First, the magnitude of the interaction between a Ni ion replacing a Cu ion is derived for the case study system Cu-O-Cu. Then, it is shown that the introduction of
S=1 impurities leads to the suppression of the original spin gap of the dimerized system and to the enhancement of the antiferromagnetic correlations close to the impurity. These features are interpreted in terms of a valence bond picture of the ground state of both the pure and the doped system. The similitudes and differences between the underlying mechanisms that produce these effects in the cases of nonmagnetic and
S=1 impurities are analyzed. It is stressed that a singlet formed between the spin-1 impurity site and the two spin-1/2 neighbors spins behaves as an effective nonmagnetic vacancy which may be partially responsible for the enhancement of the antiferromagnetic correlations on the whole system. Implications of these results for experiment are also discussed.
We present a quantum Monte Carlo study for Heisenberg spin-
21 two-leg ladder systems doped with nonmagnetic impurities. The simulations are applied to the doped spin-ladder compound Sr(Cu${}_{1\ensuremath{-}x}$Zn
x)
2O
3, where a large broadening of the
65Cu NMR lines has been observed in experiment at low temperatures but far above the N\'eel temperature. We find that interladder couplings with a sizable coupling in the stacking direction are required to describe the line broadening, which cannot be explained by considering a single ladder only. Around a single impurity, spin correlations cause an exponentially decaying antiferromagnetic local magnetization in a magnetic field. We develop an effective model for the local magnetization of systems with many randomly distributed impurities, with few parameters which can be extracted out of quantum Monte Carlo calculations with a single impurity. The broadening arises from a drag effect, where the magnetization around an impurity works as an effective field for spins on the neighboring ladders, causing a nonexponentially decaying magnetization cloud around the impurity. Our results show that even for impurity concentrations as small as
x=0.001 and
x=0.0025, the broadening effect is large, in good quantitative agreement with experiment. We also develop a simple model for the effective interaction of two impurity spins.
Spin models that have been proposed to describe dimerized chains, ladders, two-dimensional antiferromagnets, and other compounds are studied here when some spins are replaced by spinless vacancies, such as it occurs by Zn doping. A small percentage of vacancies rapidly destroys the spin gap, and their presence induces enhanced antiferromagnetic correlations near those vacancies. The study is performed with computational techniques which includes Lanczos, world-line Monte Carlo, and the density-matrix renormalization-group methods. Since the phenomenon of enhanced antiferromagnetism is found to occur in several models and cluster geometries, a common simple explanation for its presence may exist. It is argued that the resonating-valence-bond character of the spin correlations at short distances of a large variety of models is responsible for the presence of robust staggered spin correlations near vacancies and lattice edges. The phenomenon takes place regardless of the long distance properties of the ground state, and it is caused by a ``pruning'' of the available spin singlets in the vicinity of the vacancies. The effect produces a broadening of the low-temperature NMR signal for the compounds analyzed here. This broadening should be experimentally observable in the structurally dimerized chain systems $\mathrm{Cu}({\mathrm{NO}}_{3}{)}_{2}\ensuremath{\cdot}2.5{\mathrm{H}}_{2}\mathrm{O}$,
CuWO4,
(VO)2P2O7, and
Sr14Cu24O41, in ladder materials such as
SrCu2O3, in the spin-Peierls systems
CuGeO3 and
NaV2O5, and in several others since it is a universal effect common to a wide variety of models and compounds. In addition, it is argued that the N\'eel order observed in
SrCu2O3 upon Zn doping is induced by the local antiferromagnetic order discussed in this paper, enhanced by a favorable ratio between the actual Heisenberg couplings along chains and rungs, as reported in recent experimental literature. Based on this reasoning it is predicted here that other ladder materials such as Zn-doped
Cu2(C5H12N2)2Cl4 will not present N\'eel order at small Zn concentrations.
We discuss the effects of nonmagnetic impurities (static holes) in the
S=1/2 Heisenberg model on a two-dimensional (2D) square lattice, and on two- and three-leg ladders. Results of quantum Monte Carlo simulations show that a free localized moment is induced around an isolated impurity only in the spin-gapped two-leg ladder, in agreement with previous theoretical expectations. The localization length of the
S=1/2 impurity moment in a two-leg ladder with isotropic couplings is $\ensuremath{\approx}1.5$ lattice spacings. In gapless ladders (odd number of legs) and in the 2D lattice, no free moments are induced. However, in the 2D system, which has antiferromagnetic long-range order at
T=0 and a gap for longitudinal fluctuations, the impurity leads to a localized distortion of the magnetization in the direction of the broken symmetry, with total
Sz=1/2. The shape of the distortion is in close agreement with previous spin-wave calculations. For all the systems, a staggered moment is induced by the impurity. For the gapped two-leg ladder this is exponentially localized within a length equal to the spin correlation length of the ladder ($\ensuremath{\approx}3.2$ lattice spacings). For the three-leg ladder, the integrated staggered moment diverges as the system size goes to infinity, but the staggered magnetization at a given site appears to vanish. In 2D, we discuss the behavior seen in finite systems both with and without additional symmetry-breaking mechanisms. We also discuss the effect of impurities on the NMR Knight shift and the bulk magnetic susceptibility.
Recent improvement of Monte Carlo techniques for quantum magnets, together with contin-ual development of high-performance parallel computers, makes us possible to access precise information about novel and peculiar features of low-dimensional random quantum antiferro-magnets, observed at extremely low energy scale. We give a review on the powerful continuous-time loop algorithm for the world-line quantum Monte Carlo method, and its application to the random quantum Heisenberg antiferromagnts, especially effects of non-magnetic impurities and also of bond randomness on the spin-gapped ground state of the two-dimensional systems. 1