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arXiv:0707.0892 · Physical Review B

Ground state of the spin-1/2 kagome-lattice Heisenberg antiferromagnet

Rajiv R. P. Singh, David A. Huse

Published Nov 28, 2007• 257 citations
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Abstract

Using series expansions around the dimer limit, we find that the ground state of the spin-1/2 Heisenberg antiferromagnet on the kagome lattice appears to be a valence bond crystal (VBC) with a 36 site unit cell, and ground-state energy per site $E=\ensuremath{-}0.433\ifmmode\pm\else\textpm\fi{}0.001\phantom{\rule{0.3em}{0ex}}\mathrm{J}$. It consists of a honeycomb lattice of ``perfect hexagons.'' The energy difference between the ground state and other ordered states with the maximum number of perfect hexagons, such as a stripe-ordered state, is of order $0.001\phantom{\rule{0.3em}{0ex}}\mathrm{J}$. The expansion is also done for the 36 site system with periodic boundary conditions; its energy per site is $0.005\ifmmode\pm\else\textpm\fi{}0.001\phantom{\rule{0.3em}{0ex}}\mathrm{J}$ lower than the infinite system, consistent with exact diagonalization results. Every unit cell of the VBC has two singlet states whose degeneracy is not lifted to sixth order in the expansion. We estimate this energy difference to be less than $0.001\phantom{\rule{0.3em}{0ex}}\mathrm{J}$. The dimerization order parameter is found to be robust. Two leading orders of perturbation theory give lowest triplet excitations to be dispersionless and confined to the perfect hexagons.

DOI
10.1103/physrevb.76.180407

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Using series expansions around the dimer limit, we find that the ground state of the spin-1/2 Heisenberg antiferromagnet on the kagome lattice appears to be a valence bond crystal (VBC) with a 36 site unit cell, and ground-state energy per site E=\ensuremath−0.433\ifmmode±\else\textpm\fi0.001JE=\ensuremath{-}0.433\ifmmode\pm\else\textpm\fi{}0.001\phantom{\rule{0.3em}{0ex}}\mathrm{J}E=\ensuremath−0.433\ifmmode±\else\textpm\fi0.001J. It consists of a honeycomb lattice of ``perfect hexagons.'' The energy difference between the ground state and other ordered states with the maximum number of perfect hexagons, such as a stripe-ordered state, is of order 0.001J0.001\phantom{\rule{0.3em}{0ex}}\mathrm{J}0.001J. The expansion is also done for the 36 site system with periodic boundary conditions; its energy per site is 0.005\ifmmode±\else\textpm\fi0.001J0.005\ifmmode\pm\else\textpm\fi{}0.001\phantom{\rule{0.3em}{0ex}}\mathrm{J}0.005\ifmmode±\else\textpm\fi0.001J lower than the infinite system, consistent with exact diagonalization results. Every unit cell of the VBC has two singlet states whose degeneracy is not lifted to sixth order in the expansion. We estimate this energy difference to be less than 0.001J0.001\phantom{\rule{0.3em}{0ex}}\mathrm{J}0.001J. The dimerization order parameter is found to be robust. Two leading orders of perturbation theory give lowest triplet excitations to be dispersionless and confined to the perfect hexagons.
A proposed ground state for the kagome lattice Heisenberg model consists of a valence bond crystal (VBC) with a 36-site unit cell. We calculate the low-lying triplet and singlet excitations in the VBC phase for the infinite-lattice model and for the 36-site cluster. For the infinite lattice, the lowest triplet excitation is found to have a spin gap of approximately $0.08\ifmmode\pm\else\textpm\fi{}0.02J$ and a bandwidth of only about 0.01J0.01J0.01J. For the 36-site cluster, which consists of a single unit cell with periodic boundary conditions, there are substantial finite-size effects: the spin gap there is estimated to be approximately 0.2J0.2J0.2J, which is close to the exact diagonalization result of 0.164J0.164J0.164J. The triplet excitations attract one another and form many bound states in the spin-singlet channel. We find a large number of such bound states for the 36-site cluster, many of which appear to lie below the spin gap, which is again in agreement with the results from exact diagonalization.
The spin-1/2 quantum antiferromagnet on the kagome lattice provides a quintessential example in strongly correlated electron physics in which the effects of both geometric frustration and quantum fluctuation are pushed to their limit. Among possible nonmagnetic ground states, the valence bond solid (VBS) with a 36-site unit cell is one of the most promising candidates. A natural theoretical framework for the analysis of such VBS order is to consider quantum states on a bond connecting the nearest-neighboring sites as fundamental quantum modes of the system and treat them as effectively independent ``bond particles.'' While correctly describing the VBS order in the ground state, this approach, known as the bond operator theory, significantly overestimates the lowest spin excitation energy. To overcome this problem, we take a next logical step in this paper to improve the bond operator theory and consider extended spin clusters as fundamental building blocks of the system. Depending on two possible configurations of the VBS order, various spin clusters are considered: (i) in the VBS order with staggered hexagonal resonance, we consider one spin cluster for a star of David shape and two spin clusters with each composed of a perfect hexagon and three attached dimers, and (ii) in the VBS order with uniform hexagonal resonance, we consider one spin cluster composed of a star of David and three attached dimers. It is shown that the majority of low-energy spin excitations are nearly or perfectly flat in energy. With most of its weight coming from the star of David, the lowest spin excitation has a gap much lower than the previous value obtained by the bond operator theory, narrowing the difference against exact diagonalization results. Despite the better agreement, however, the fact that the lowest spin excitation mostly comes from the star-of-David structure is at odds with the bond operator theory as well as previous series expansion studies. Expecting that the true low-energy spin excitations have contributions from both the star of David and its surroundings, we propose using two superclusters of spin in future work, treating spin excitations from both contributions on a more equal footing.
Entanglement renormalization techniques are applied to numerically investigate the ground state of the spin-1/2 Heisenberg model on a kagome lattice. Lattices of N={36,144, infinity} sites with periodic boundary conditions are considered. For the infinite lattice, the best approximation to the ground state is found to be a valence bond crystal with a 36-site unit cell, compatible with a previous proposal. Its energy per site, E=-0.432 21, is an exact upper bound and is lower than the energy of any previous (gapped or algebraic) spin liquid candidate for the ground state.
In this paper, we do a complete classification of valence-bond crystals (VBCs) on the kagomé lattice based on general arguments of symmetry only and thus identify many new VBCs for different unit cell sizes. For the spin-1/2 Heisenberg antiferromagnet, we study the relative energetics of competing gapless spin liquids (SLs) and VBC phases within the class of Gutzwiller-projected fermionic wave functions using variational Monte Carlo techniques, hence implementing exactly the constraint of one fermion per site. By using a state-of-the-art optimization method, we conclusively show that the U(1) Dirac SL is remarkably stable towards dimerizing into all 6-, 12- and 36-site unit cell VBCs. This stability is also preserved on addition of a next-nearest-neighbor super-exchange coupling of both antiferromagnetic and ferromagnetic (FM) type. However, we find that a 36-site unit cell VBC is stabilized on addition of a very small next-nearest-neighbor FM super-exchange coupling, i.e. | J 2 | ≈ 0.045, and this VBC is the same in terms of space-group symmetry as that obtained in an effective quantum dimer model study. It breaks reflection symmetry, has a nontrivial flux pattern and is a strong dimerization of the uniform RVB SL.
The S=1S=1S=1 antiferromagnetic Heisenberg model on a kagome lattice is studied using the density-matrix renormalization-group method. To identify the ground state, we take four kinds of clusters into account; periodic, cylindrical, and two open ones. The hexagonal-singlet solid (HSS) and triangular valence-bond solid (TVBS) states are artificially generated by modulating edge shapes of the open clusters. We find that the energy per site of the HSS state is ${e}_{0}={E}_{0}/(NJ)=\ensuremath{-}1.410\phantom{\rule{0.16em}{0ex}}95$, which is readily lower than that of the TVBS state (${e}_{0}=\ensuremath{-}1.3912\ifmmode\pm\else\textpm\fi{}0.0025$). This agrees well with those of the cylindrical (${e}_{0}=\ensuremath{-}1.4122$) and periodic (${e}_{0}=\ensuremath{-}1.4111$) clusters where no assumption as to the ordering is posed. We further calculate the dimer-dimer correlation functions as well as the entanglement entropy of cylindrical clusters and conclude that a non-symmetry-breaking state is the ground state of the S=1S=1S=1 kagome Heisenberg model. Finally, we estimate the singlet-triplet energy gap: The HSS state has $\mathrm{\ensuremath{\Delta}}/J=0.178\ifmmode\pm\else\textpm\fi{}0.005$, whereas the higher TVBS state has a larger one $\mathrm{\ensuremath{\Delta}}/J=0.280$.
Motivated by a recent experiment on Rb2Cu3SnF12{\text{Rb}}_{2}{\text{Cu}}_{3}{\text{SnF}}_{12}Rb2​Cu3​SnF12​, where spin-1/2 Cu2+{\text{Cu}}^{2+}Cu2+ moments reside on the layers of kagome-like lattices, we investigate quantum ground states of the antiferromagnetic Heisenberg model on a series of deformed kagome lattices. The deformation is characterized by a weaker exchange coupling $\ensuremath{\alpha}J$ on certain lattice links appropriate for Rb2Cu3SnF12{\text{Rb}}_{2}{\text{Cu}}_{3}{\text{SnF}}_{12}Rb2​Cu3​SnF12​ with $\ensuremath{\alpha}=1$ corresponding to the ideal kagome lattice. In particular, we study possible valence bond solid phases using the perturbation theory around isolated dimer limits, dimer series expansion, and self-consistent bond operator mean-field theory. It is shown that the valence bond solid phase with a 36-site unit cell of the ideal kagome lattice is quite sensitive to a small lattice distortion as the kind discovered in Rb2Cu3SnF12{\text{Rb}}_{2}{\text{Cu}}_{3}{\text{SnF}}_{12}Rb2​Cu3​SnF12​. As a result, we find that a more likely quantum ground state in Rb2Cu3SnF12{\text{Rb}}_{2}{\text{Cu}}_{3}{\text{SnF}}_{12}Rb2​Cu3​SnF12​ is the valence bond solid phase with a 12-site unit cell, where six dimers form a pinwheel structure, leading to strong modification of the elementary triplet and singlet excitation spectra in the deformed kagome lattices.