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arXiv:2311.02639

A variational Monte Carlo approach to the SU(4) spin-orbital model on the triangular lattice

Zhang, Chun, Hui-Ke Jin, Zhou, Yi

Published Nov 5, 2023• 0 citations
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Abstract

Previous investigations have suggested that the simplest spin-orbital model on the simplest frustrated lattice can host a nematic quantum spin-orbital liquid state. Namely, the orbital degeneracy of the SU(4) Kugel-Khomskii (KK) model tends to enhance quantum fluctuations and stabilize a quantum spin-orbital liquid exhibiting stripy features on the triangular lattice, as revealed by the state-of-the-art method of the density matrix renormalization group boosted by Gutzwiller projected wave functions. In this work, using the variational quantum Monte Carlo method, we have studied several spin-orbital liquid states, including a uniform $π$ flux state, three stripy states, and a plaquette state, on the $L\times{}L$ torus up to $L=24$. It turns out that one of these stripy states, called the "stripe-II" state, is energetically favored. This ground state breaks the $C_6$ symmetry of the lattice, resulting in a reduced $C_2$ symmetry and doubled unit cells, while preserving the SU(4) spin-orbital rotation symmetry. Such a nematic quantum spin-orbital liquid state can be characterized by a parton Fermi surface (FS) consisting of open orbits in the Brillouin zone, in contrast to the circular FS of the uniform $π$-flux state.

DOI
10.48550/arxiv.2311.02639

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Líquidos spin-orbitais quânticos j = 3/2

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Quantum spin liquids (QSLs) are strongly correlated systems displaying fascinating phenomena like long-range entanglement and fractionalized excitations. The research on these states has since its beginning followed trends generated by the synthesis of new compounds and the construction of new theoretical tools. In coherence with this history, a manifold of new results about QSLs were established during the past decade due to studies on the integrable Kitaev model on the honeycomb lattice. This j = 1/2 model displays bond-dependent and anisotropic exchanges that are essential to stabilize its QSL ground state with Majorana fermion excitations and emergent Z2 gauge field. Even more interestingly, this model is relevant to understand the magnetism of a certain class of 4/5d5 Mott insulators with specific lattice constraints, t2g orbital degeneracy and strong spin-orbit coupling (SOC). This mechanism defining these so-called Kitaev materials can be applied to similar compounds based on transition metal ions in different electronic configurations. In this thesis, I investigate minimal models for two types of 4/5d1 Mott insulators: the ones on the ordered double perovskite structure (ODP) and the ones isostructural to the Kitaev materials. Their effective models generically show bond-dependent and anisotropic interactions involving multipoles of an effective j = 3/2 angular momentum. Such degrees of freedom are conveniently written in terms of pseudospin s and pseudo-orbital τ operators resembling spin and orbital operators of Kugel-Khomskii models with twofold orbital degeneracy. Despite their anisotropy, the two realistic models display continuous global symmetries in the limit of vanishing Hund\'s coupling enhancing quantum fluctuations and possibly stabilizing a QSL phase. Parton mean-field theory was used to propose fermionic QSLs that will be called quantum spin-orbital liquids (QSOLs) due their dependence with s and τ. On ODPs, I studied a chiral QSOL with Majorana fermion excitations and a gapless spectrum characterized by nodal lines along the edges of the Brillouin zone. These nodal lines are topological defects of a non-Abelian Berry connection and the system exhibits dispersing surface states. Several experimental responses of the chiral QSOL within the mean-field approximation are compared with the experimental data available for the spin liquid candidate Ba2YMoO6. Moreover, based on a symmetry analysis, I discuss the operators involved in resonant inelastic X-ray scattering (RIXS) amplitudes for 4/5d1 Mott insulators and show that the RIXS cross sections allow one to selectively probe pseudospin and pseudo-orbital degrees of freedom. For the chiral spin-orbital liquid in particular, these cross sections provide information about the spectrum for different flavors of Majorana fermions. The model for materials isostructural to the Kitaev materials has an emergent SU(4) symmetry that is made explicit by means of a Klein transformation on pseudospin degrees of freedom. The model is known to stabilize a QSOL on the honeycomb lattice and instigated the investigation of QSOLs on a generalization of this lattice to three dimensions. Parton mean-field theory was used once again to propose the liquid states, and a variational Monte Carlo (VMC) method was used to compute the energies of the projected wave functions. The numerical results show that the lowest-energy QSOL corresponds to a zero-flux state with a Fermi surface of four-color fermionic partons. Further VMC computations also revealed that this state is stable against formation of plaquette ordering (tetramerization). The energy of this QSOL is highly competitive even when Hund\'s coupling induced perturbations are included, as shown by comparison with simple ordered states. Extensions and perspectives for future work are discussed in the end of this thesis.

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Previous investigations have suggested that the simplest spin-orbital model on the simplest frustrated lattice can host a nematic quantum spin-orbital liquid state. Namely, the orbital degeneracy of the SU(4) Kugel-Khomskii (KK) model tends to enhance quantum fluctuations and stabilize a quantum spin-orbital liquid exhibiting stripy features on the triangular lattice, as revealed by the state-of-the-art method of the density matrix renormalization group boosted by Gutzwiller projected wave functions. In this work, using the variational quantum Monte Carlo method, we have studied several spin-orbital liquid states, including a uniform πππ flux state, three stripy states, and a plaquette state, on the L×LL\times{}LL×L torus up to L=24L=24L=24. It turns out that one of these stripy states, called the "stripe-II" state, is energetically favored. This ground state breaks the C6C_6C6​ symmetry of the lattice, resulting in a reduced C2C_2C2​ symmetry and doubled unit cells, while preserving the SU(4) spin-orbital rotation symmetry. Such a nematic quantum spin-orbital liquid state can be characterized by a parton Fermi surface (FS) consisting of open orbits in the Brillouin zone, in contrast to the circular FS of the uniform πππ-flux state.
Previous investigations have suggested that the simplest spin-orbital model on the simplest frustrated lattice can host a nematic quantum spin-orbital liquid state. Namely, the orbital degeneracy of the SU(4) Kugel-Khomskii model tends to enhance quantum fluctuations and stabilize a quantum spin-orbital liquid exhibiting stripy features on the triangular lattice, as revealed by the state-of-the-art method of the density matrix renormalization group boosted by Gutzwiller projected wave functions. In this work, using the variational quantum Monte Carlo method, we study several spin-orbital liquid states, including a uniform $\ensuremath{\pi}$-flux state, three stripy states, and a plaquette state, on the $L\ifmmode\times\else\texttimes\fi{}L$ torus up to L=24L=24L=24. It turns out that one of these stripy states, called the ``stripe-II'' state, is energetically favored. This ground state breaks the C6{C}_{6}C6​ symmetry of the lattice, resulting in a reduced C2{C}_{2}C2​ symmetry and doubled unit cells while preserving the SU(4) spin-orbital rotation symmetry. Such a nematic quantum spin-orbital liquid state can be characterized by a parton Fermi surface (FS) consisting of open orbits in the Brillouin zone, in contrast to the circular FS of the uniform $\ensuremath{\pi}$-flux state.
By combining the density matrix renormalization group (DMRG) method with Gutzwiller projected wave functions, we provide clear evidence that the ground state of the SU(4) Kugel-Khomskii spin-orbital model on the triangular lattice can be well described by a ``single Gutzwiller projected wave function with an emergent parton Fermi surface, despite it exhibits strong finite size effect and even-odd discrepancy in quasi-one-dimensional cylinders. This ground state preserves SU(4) symmetry, but spontaneously breaks translational symmetry by doubling the unit cell along one of the lattice vector directions. The finite size effect and even-odd discrepancy can be resolved by the fact that the parton Fermi surface consists of open orbits in the reciprocal space. Thereby, a nematic spin-orbital liquid state is expected in the two-dimensional limit. Furthermore, our DMRG results indicate that the fluctuating stripes are critical and the central charge of each stripe is c=3c=3c=3, in agreement with the SU(4)1_11​ Wess-Zumino-Witten conformal field theory. All these results are consistent with the Lieb-Schultz-Mattis-Oshikawa-Hastings theorem.
We argue for the existence of a liquid ground state in a class of square lattice models of orbitally degenerate insulators. Starting with the SU(4)-symmetric Kugel-Khomskii model, we utilize a Majorana Fermion representation of spin-orbital operators to access unusual phases. Variational wave functions of candidate liquid phases are thus obtained, whose properties are evaluated using variational Monte Carlo. These states are disordered and are found to have excellent energetics and ground state overlap (>40(>40%)(>40 when compared with exact diagonalization on 16-site clusters. We conclude that these are spin-orbital liquid ground states with emergent nodal fermions and Z2{\text{Z}}_{2}Z2​ gauge fields. Connections to spin-3/2 cold-atom systems and properties in the absence of SU(4) symmetry are briefly discussed.
We study the energetics of Gutzwiller projected BCS states of various symmetries for the triangular lattice antiferromagnet with a four-particle ring exchange using variational Monte Carlo methods. In a range of parameters the energetically favored state is found to be a projected ${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$ paired state which breaks lattice rotational symmetry. We show that the properties of this nematic or orientationally ordered paired spin-liquid state as a function of temperature and pressure can account for many of the experiments on organic materials. We also study the ring-exchange model with ferromagnetic Heisenberg exchange and find that among the studied ans\"atze, a projected fff-wave state is the most favorable.
By using Gutzwiller projected fermionic wave functions and variational Monte Carlo technique, we study the spin-1/21/21/2 Heisenberg model with the first-neighbor (J1{J}_{1}J1​), second-neighbor (J2{J}_{2}J2​), and additional scalar chiral interaction ${J}_{\ensuremath{\chi}}{\mathbf{S}}_{i}\ifmmode\cdot\else\textperiodcentered\fi{}({\mathbf{S}}_{j}\ifmmode\times\else\texttimes\fi{}{\mathbf{S}}_{k})$ on the triangular lattice. In the nonmagnetic phase of the ${J}_{1}\ensuremath{-}{J}_{2}$ triangular model with $0.08\ensuremath{\lesssim}{J}_{2}/{J}_{1}\ensuremath{\lesssim}0.16$, recent density-matrix renormalization group (DMRG) studies [Zhu and White, Phys. Rev. B 92, 041105(R) (2015) and Hu, Gong, Zhu, and Sheng, Phys. Rev. B 92, 140403(R) (2015)] find a possible gapped spin liquid with the signal of a competition between a chiral and a Z2{Z}_{2}Z2​ spin liquid. Motivated by the DMRG results, we consider the chiral interaction ${J}_{\ensuremath{\chi}}{\mathbf{S}}_{i}\ifmmode\cdot\else\textperiodcentered\fi{}({\mathbf{S}}_{j}\ifmmode\times\else\texttimes\fi{}{\mathbf{S}}_{k})$ as a perturbation for this nonmagnetic phase. We find that with growing ${J}_{\ensuremath{\chi}}$, the gapless U(1) Dirac spin liquid, which has the best variational energy for ${J}_{\ensuremath{\chi}}=0$, exhibits the energy instability towards a gapped spin liquid with nontrivial magnetic fluxes and nonzero chiral order. We calculate topological Chern number and ground-state degeneracy, both of which identify this flux state as the chiral spin liquid with fractionalized Chern number C=1/2C=1/2C=1/2 and twofold topological degeneracy. Our results indicate a positive direction to stabilize a chiral spin liquid near the nonmagnetic phase of the ${J}_{1}\ensuremath{-}{J}_{2}$ triangular model.
Quantum spin liquids (QSLs) are strongly correlated systems displaying fascinating phenomena like long-range entanglement and fractionalized excitations. The research on these states has since its beginning followed trends generated by the synthesis of new compounds and the construction of new theoretical tools. In coherence with this history, a manifold of new results about QSLs were established during the past decade due to studies on the integrable Kitaev model on the honeycomb lattice. This j = 1/2 model displays bond-dependent and anisotropic exchanges that are essential to stabilize its QSL ground state with Majorana fermion excitations and emergent Z2 gauge field. Even more interestingly, this model is relevant to understand the magnetism of a certain class of 4/5d5 Mott insulators with specific lattice constraints, t2g orbital degeneracy and strong spin-orbit coupling (SOC). This mechanism defining these so-called Kitaev materials can be applied to similar compounds based on transition metal ions in different electronic configurations. In this thesis, I investigate minimal models for two types of 4/5d1 Mott insulators: the ones on the ordered double perovskite structure (ODP) and the ones isostructural to the Kitaev materials. Their effective models generically show bond-dependent and anisotropic interactions involving multipoles of an effective j = 3/2 angular momentum. Such degrees of freedom are conveniently written in terms of pseudospin s and pseudo-orbital τ operators resembling spin and orbital operators of Kugel-Khomskii models with twofold orbital degeneracy. Despite their anisotropy, the two realistic models display continuous global symmetries in the limit of vanishing Hund\'s coupling enhancing quantum fluctuations and possibly stabilizing a QSL phase. Parton mean-field theory was used to propose fermionic QSLs that will be called quantum spin-orbital liquids (QSOLs) due their dependence with s and τ. On ODPs, I studied a chiral QSOL with Majorana fermion excitations and a gapless spectrum characterized by nodal lines along the edges of the Brillouin zone. These nodal lines are topological defects of a non-Abelian Berry connection and the system exhibits dispersing surface states. Several experimental responses of the chiral QSOL within the mean-field approximation are compared with the experimental data available for the spin liquid candidate Ba2YMoO6. Moreover, based on a symmetry analysis, I discuss the operators involved in resonant inelastic X-ray scattering (RIXS) amplitudes for 4/5d1 Mott insulators and show that the RIXS cross sections allow one to selectively probe pseudospin and pseudo-orbital degrees of freedom. For the chiral spin-orbital liquid in particular, these cross sections provide information about the spectrum for different flavors of Majorana fermions. The model for materials isostructural to the Kitaev materials has an emergent SU(4) symmetry that is made explicit by means of a Klein transformation on pseudospin degrees of freedom. The model is known to stabilize a QSOL on the honeycomb lattice and instigated the investigation of QSOLs on a generalization of this lattice to three dimensions. Parton mean-field theory was used once again to propose the liquid states, and a variational Monte Carlo (VMC) method was used to compute the energies of the projected wave functions. The numerical results show that the lowest-energy QSOL corresponds to a zero-flux state with a Fermi surface of four-color fermionic partons. Further VMC computations also revealed that this state is stable against formation of plaquette ordering (tetramerization). The energy of this QSOL is highly competitive even when Hund\'s coupling induced perturbations are included, as shown by comparison with simple ordered states. Extensions and perspectives for future work are discussed in the end of this thesis.