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Physical Review B

Ground-state functional for quantum spin chains with bond defects

Poliana H. Penteado, Valter L. Líbero

Published Sep 16, 2010• 3 citations
Publisher

Abstract

We have developed a nonlocal functional of the exchange interaction for the ground-state energy of quantum spin chains described by the Heisenberg Hamiltonian. An alternating chain is used to obtain the correlation energy and a local unit-cell approximation is defined in the context of the density-functional theory. The agreement with our exact numerical data, for small chains, is significantly better than a previous formulation, even for chains with several ferromagnetic or antiferromagnetic bond defects. The results can be particularly relevant in the study of finite spin-1/2 Heisenberg chains, with exchange couplings changing, magnitude, or even sign, from bond-to-bond.

DOI
10.1103/physrevb.82.092401

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We have developed a nonlocal functional of the exchange interaction for the ground-state energy of quantum spin chains described by the Heisenberg Hamiltonian. An alternating chain is used to obtain the correlation energy and a local unit-cell approximation is defined in the context of the density-functional theory. The agreement with our exact numerical data, for small chains, is significantly better than a previous formulation, even for chains with several ferromagnetic or antiferromagnetic bond defects. The results can be particularly relevant in the study of finite spin-1/2 Heisenberg chains, with exchange couplings changing, magnitude, or even sign, from bond-to-bond.
We study the one-dimensional Heisenberg spin-1∕21∕21∕2 alternating bond chain in which the nearest neighbor exchange couplings are ferromagnetic (FM) and antiferromagnetic (AF) alternatively. By using exact diagonalization and the density matrix renormalization group method, we discuss how the system approaches the AF uniform spin-1 chain under certain conditions. When the ratio of AF to FM coupling strengths, $\ensuremath{\alpha}$ $(\ensuremath{\alpha}={J}_{AF}∕{J}_{F})$, is very small, physical properties of the alternating bond chain such as spin-spin correlation, the string correlation function, and the spin density coincide with those of the AF uniform spin-1 chain. The edge state problem is discussed in the present model with the small $\ensuremath{\alpha}$ limit. In addition, the Haldane gap of the AF uniform spin-1 chain is four times the gap of the system considered.
The two-dimensional quantum Heisenberg antiferromagnet at zero temperature, with locally frustrating magnetic defects, is studied. We consider two types of defects---an isolated ferromagnetic bond (FMB) and a quantum impurity spin, coupled symmetrically to the two sublattices. A technique is developed to study strong defect-environment interaction. In the case of a FMB we find that, contrary to the previous linear spin-wave result, the local magnetization stays finite even for strong frustration. For an antiferromagnetic coupling of a quantum impurity spin with its environment, we find a local change in the ground state. All our calculations are compared with numerical results from exact diagonalization.
Ground state properties, dispersion relations and scaling behaviour of spin gap of a bond alternating spin-1 2 anisotropic Heisenberg chain have been studied where the exchange interactions on alternate bonds are ferromagnetic (FM) and antiferromagnetic (AFM) in two separate cases.The resulting models separately represent nearest neighbour (NN) AFM-AFM and AFM-FM bond alternating chains.Ground state energy has been estimated analytically by using both bond operator and Jordan-Wigner representations and numerically by using exact diagonalization.Dispersion relations, spin gap and several ground state orders have been obtained.Dimer order and string orders are found to coexist in the ground state.Spin gap is found to develop as soon as the non-uniformity in alternating bond strength is introduced in the AFM-AFM chain which further remains non-zero for the AFM-FM chain.This spin gap along with the string orders attribute to the Haldane phase.The Haldane phase is found to exist in most of the anisotropic region similar to the isotropic point.
We present a method of constructing matrix-product (MP) states and apply it to the ground state of the Heisenberg spin chain with alternating spins 1 and and antiferromagnetic exchange interactions between nearest neighbors (the simplest example of a quantum ferrimagnet). The elementary matrix state is constructed in a way that ensures given transformational properties under rotations, which allows one to fix the total spin, and its z projection, of the entire MP wave function. We compare the variational MP results with the numerical results obtained through a quantum Monte Carlo method; the agreement is found to be within 0.4% for the ground-state energy and 5% for the correlation functions.
A simple approach to estimation of the ground state energy of quantum antiferromagnets is developed, based on the approximation that quantum fluctuations around different bonds are independent. The ground state energy estimates are as good as spin wave theory or slightly better. A canonical transformation of the spin operators to generate bond quantum fluctuations is devised and applied to the classical ground state of the S=12S=\frac{1}{2}S=21​ Heisenberg model on the square lattice. This simple picture of quantum spin fluctuations might be useful in more complex models. The resulting nearest neighbor and next-nearest neighbor correlations can be used in an alternative derivation of spin waves in the Heisenberg model, giving an accurate dispersion as well as raising and lowering operators.
Thermodynamic properties of spin=1/2 two-leg ladders with alternating chains including ferromagnetic and antiferromagnetic interactions are discussed on the basis of the numerical results obtained by quantum Monte Carlo simulations. As well as the role of exchange interaction of rungs, the essential role of the bond alternation in the chain on ladder systems is investigated in connection with the appearance of characteristic properties in magnetic susceptibilities and heat capacities. Furthermore, quantum effects on the ground-state energy are obtained. On the basis of calculated results, the relationship between singlet dimer phases and Haldane states is discussed.