Dilution effects on spin-1/2 quantum Heisenberg antiferromagnets with a non-magnetic spin-gapped ground state are studied by means of the quantum Monte Carlo simulation. In the site-diluted system, an antiferromagnetic long-range order (AF-LRO) is induced at an infinitesimal concentration of dilution due to an effective coupling ̃Jmn between induced magnetic moments. In the bond-diluted case, on the other hand, the AF-LRO is not induced up to a certain concentration of dilution due to singlet pairs reformed by an AF coupling ̃J af between the edge spins of the diluted bond through the two-dimensional shortest paths. The competition between ̃Jmn and ̃J af yields peculiar phenomena in the bond-diluted system.
Bond-dilution effects on the ground state of the square-lattice antiferromagnetic Heisenberg model, consisting of coupled bond-alternating chains, are investigated by means of the quantum Monte Carlo simulation. It is found that, when the ground state of the non-diluted system is a non-magnetic state with a finite spin gap, a sufficiently weak bond dilution induces a disordered state with a mid gap in the original spin gap, and under a further stronger bond dilution an antiferromagnetic long-range order emerges. While the site-dilution-induced long-range order is induced by an infinitesimal concentration of dilution, there exists a finite critical concentration in the case of bond dilution. We argue that this essential difference is due to the occurrence of two types of effective interactions between induced magnetic moments in the case of bond dilution, and that the antiferromagnetic long-range-ordered phase does not appear until the magnitudes of the two interactions become comparable.
Quantum phase transition of site-diluted and bond-diluted Heisenberg antiferromagnets on square lattices is studied. By using the novel continuous-time loop algorithm, we perform quantum Monte Carlo simulations on quite larger lattices at extremely lower temperatures than the previous numerical studies. It is found that the antiferromagnetic long-range order at T = 0 persists so long as a cluster of magnetic sites percolates, that is, the critical concentration is equal to the classical percolation threshold, in both of the site-diluted and bond-diluted cases. Furthermore, we find that some critical exponents, such as the magnetization exponent β, are non-classical and strongly depend on the spin size S. On the other hand, we show that the correlation-length exponent ν is universal and is equal to the classical value (ν=4/3).
The two-dimensional antiferromagnetic
S=1/2 Heisenberg model with random site dilution is studied using quantum Monte Carlo simulations. Ground-state properties of the largest connected cluster on $L\ifmmode\times\else\texttimes\fi{}L$ lattices, with L up to 64, are calculated at the classical percolation threshold. In addition, clusters with a fixed number
Nc of spins on an infinite lattice at the percolation density are studied for
Nc up to 1024. The disorder averaged sublattice magnetization per spin extrapolates to the same nonzero infinite-size value for both types of clusters. Hence, the percolating clusters, which are fractal with dimensionality
d=91/48, have antiferromagnetic long-range order. This implies that the order-disorder transition driven by site dilution occurs exactly at the percolation threshold and that the exponents are classical. The same conclusion is reached for the bond-diluted system. The full sublattice magnetization versus site dilution curve is obtained in terms of a decomposition into a classical geometrical factor and a factor containing all the effects of quantum fluctuations. The spin stiffness is shown to obey the same scaling as the conductivity of a random resistor network.
We study the low-energy dynamics of
S=1/2 antiferromagnetic Heisenberg clusters constructed by diluting a square lattice at vacancy concentration
p at and below the percolation threshold ${p}^{\ensuremath{\ast}}\ensuremath{\approx}0.407$. The finite-size scaling behavior of the average excitation gap, $⟨\ensuremath{\Delta}⟩\ensuremath{\sim}{L}^{\ensuremath{-}z}$, where
L is the cluster length, is obtained using quantum Monte Carlo results for an upper bound ${\ensuremath{\Delta}}^{\ensuremath{\ast}}$ to $\ensuremath{\Delta}$, derived from sum rules. At the percolation threshold, we obtain a dynamic exponent $z=3.6\ifmmode\pm\else\textpm\fi{}0.1\ensuremath{\approx}2{D}_{f}$ for clusters with singlet
(S=0) ground state. Here
Df=91/48 is the fractal dimensionality of the percolating cluster. We argue that this large dynamic exponent---roughly twice that expected for quantum-rotor excitations---is a consequence of weakly interacting localized effective magnetic moments, which form due to local sublattice imbalance. This picture is supported by an extremal-value analysis of local spectral gaps, which delivers an exponent relation (between
z and two exponents characterizing the local-gap distribution) reproduced by our simulation data. However, the average $⟨{\ensuremath{\Delta}}^{\ensuremath{\ast}}⟩$ over all clusters, which have mostly ground-state spin
S>0, scales with a smaller exponent than for the
S=0 clusters alone; $z\ensuremath{\approx}1.5{D}_{f}$. Lanczos exact diagonalization for small clusters show that typically, $S\ensuremath{\rightarrow}S\ensuremath{-}1$ in the lowest-energy excitations while the dominant spectral weight originates from $S\ensuremath{\rightarrow}S+1$ excitations. Thus, the scaling of $⟨{\ensuremath{\Delta}}^{\ensuremath{\ast}}⟩$ for clusters with ground state
S>0 does not reflect the lowest-energy excitations but the higher $S\ensuremath{\rightarrow}S+1$ excitations. This result can be understood within a valence bond picture. To further explore the scenario of localized moments, we introduce a classical dimer-monomer aggregation model to study the distribution of nearest-neighbor sites forming dimers (which are the objects used in mapping to the quantum-rotor model) and unpaired spins (monomers). The monomers are localized and, thus, effective magnetic moments should form in the spin system. We also study the lowest triplet excitation of
S=0 clusters using quantum Monte Carlo calculations in the valence bond basis. The triplet is concentrated at some of the classical monomer regions, confirming the mechanism of moment formation. The number of spins (and moment regions) affected by the excitation scales as a nontrivial power of the cluster size. For a dimer-diluted bilayer Heisenberg model with weak interlayer coupling (where the system remains N\'eel ordered), there is no sublattice imbalance. In this case we find $z\ensuremath{\approx}{D}_{f}$, consistent with quantum-rotor excitations. For a single layer at $p<{p}^{\ensuremath{\ast}}$ we find $z\ensuremath{\approx}2=D$, which indicates that the weakly interacting localized moment mechanism is valid only exactly at the percolation point. There is a crossover behavior close to the percolation point.
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.