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arXiv:2509.13746

Closely competing valence bond crystal orders in the ground state of the spin-$\frac{1}{2}$ antiferromagnetic Heisenberg model on the pyrochlore lattice: a large scale unrestricted variational study

Cheng, Rong, Tao Li

Published Sep 17, 2025• 0 citations
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Abstract

The spin-$\frac{1}{2}$ antiferromagnetic Heisenberg model on the pyrochlore lattice(PAFH) is arguably the most well known strongly frustrated quantum magnet in three spatial dimension. However, due to the rapid scaling of Hilbert space with the linear size of such a three dimensional system, the nature of its ground state in the thermodynamic limit remains elusive after about 30 years' intense debate. Here we apply a recently developed powerful algorithm to perform large scale unrestricted variational optimization of the ground state of the spin-$\frac{1}{2}$ PAFH from the resonating valence bond(RVB) theory perspective. We find a highly competitive candidate ground state of the system. This novel state features a maximally resonating valence bond crystal(VBC) pattern with $2\vec{a}_{1}\times2\vec{a}_{2}\times2\vec{a}_{3}$ periodicity. There are at least four levels of hierarchical structure in such a VBC state, with the first and the second level of hierarchy related to the breaking of the inversion and the translational symmetry. Intriguingly, we find that within the RVB framework such a maximally resonating VBC state is almost degenerate with a recently proposed VBC state that is obtained from dressing hard hexagon covering of the pyrochlore lattice, although they have very different structures. We also find that further symmetry breaking will occur in the dressed hard hexagon VBC state under unrestricted optimization, which results in strong disparity in $\langle \hat{\mathbf{S}}^{2}_{u} \rangle$ for up and down tetrahedrons as we observe in the maximally resonating VBC state. We show that the maximally resonating VBC state found here will be favored by a tiny next-neighboring exchange coupling over the dressed hard hexagon covering VBC state.

DOI
10.48550/arxiv.2509.13746

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Closely competing valence bond crystal orders in the ground state of the spin-12\frac{1}{2}21​ antiferromagnetic Heisenberg model on the pyrochlore lattice: a large scale unrestricted variational study
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We propose a simple family of valence-bond crystals as potential ground states of the S=1/2 and S=1 Heisenberg antiferromagnet on the pyrochlore lattice. Exponentially numerous in the linear size of the system, these can be visualized as hard-hexagon coverings, with each hexagon representing a resonating valence-bond ring. This ensemble spontaneously breaks rotation, inversion, and translation symmetries. A simple, yet accurate, variational wave function allows a precise determination of the energy, confirmed by the density matrix renormalization group and numerical linked cluster expansion, and extended by an analysis of excited states. The identification of the origin of the stability indicates applicability to a broad class of frustrated lattices, which we demonstrate for the checkerboard and ruby lattices. Our work suggests a perspective on such quantum magnets, in which unfrustrated motifs are effectively uncoupled by the frustration of their interactions.
We investigate the ground state phase diagram of the spin-1/21/21/2 antiferromagnetic Heisenberg model on the star lattice using infinite projected entangled pair states (iPEPS) and high-order series expansions. The model includes two distinct couplings: Jd{J}_{d}Jd​ on the dimer bonds and Jt{J}_{t}Jt​ on the trimer bonds. While it is established that the system hosts a valence bond solid (VBS) phase for ${J}_{d}\ensuremath{\ge}{J}_{t}$, the ground state phase diagram for Jd<Jt{J}_{d}<{J}_{t}Jd​<Jt​ has remained unsettled. Our iPEPS simulations uncover a first-order phase transition at ${J}_{d}/{J}_{t}\ensuremath{\approx}0.18$, significantly lower than previously reported estimates. Beyond this transition, we identify a close competition between two valence bond crystal (VBC) states; a columnar VBC and a $\sqrt{3}\ifmmode\times\else\texttimes\fi{}\sqrt{3}$ VBC, with the latter consistently exhibiting lower energy across all finite bond dimensions. The high-order series expansion supports this by finding that the $\sqrt{3}\ifmmode\times\else\texttimes\fi{}\sqrt{3}$ VBC state indeed becomes energetically favorable, but only at sixth order in perturbation theory, revealing the subtle nature of the competition between candidate states.
The highly frustrated spin-12\frac{1}{2}21​ quantum Heisenberg model with both nearest (J1{J}_{1}J1​) and next-nearest (J2{J}_{2}J2​) neighbor exchange interactions is revisited by using an extended variational space of projected wave functions that are optimized with state-of-the-art methods. Competition between modulated valence-bond crystals (VBCs) proposed in the literature and the Dirac spin liquid (DSL) is investigated. We find that the addition of a small ferromagnetic next-nearest-neighbor exchange coupling ∣J2∣>0.09J1|{J}_{2}|>0.09{J}_{1}∣J2​∣>0.09J1​ leads to stabilization of a 36-site unit cell VBC, although the DSL remains a local minimum of the variational parameter landscape. This implies that the VBC is not trivially connected to the DSL; instead it possesses a nontrivial flux pattern and large dimerization.
Exact diagonalizations of the spin-1/2 Heisenberg model on the checkerboard lattice have been performed for sizes up to N=36N=36N=36 in the full Hilbert space and N=40N=40N=40 in the restricted subspace of first neighbor dimers. This antiferromagnet does not break SU(2) symmetry and displays long-range order in four-spin S=0S=0S=0 plaquettes. Both the symmetry properties of the spectrum and various correlations functions are extensively studied. At variance with the kagom\'e antiferromagnet, the Heisenberg quantum model on a checkerboard lattice is a valence bond crystal. Some results concerning the three-dimensional spin-1/2 pyrochlore magnet (for sizes 16 and 32) are also shown: this system could behave differently from its two-dimensional analog.
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.