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arXiv:2601.20639 · Physical Review Research

Double-exchange ferromagnetism of fermionic atoms in a p -orbital hexagonal lattice

Anonymous, Erhai Zhao, Youjin Deng, W. Vincent Liu

Published Jun 22, 2026• 0 citations
arXivHTMLPDF

Abstract

A broad class of correlated quantum materials features strong Hund’s coupling, yet cold-atom quantum simulators have so far focused primarily on single-orbital Fermi-Hubbard systems near a Mott insulator. Here, we show that repulsively interacting fermions loaded into the p bands of a hexagonal lattice offer a unique platform to study the interplay of “Hundness” and “Mottness.” Our theory predicts that the orbital degrees of freedom, despite geometric frustration, produce a rich phase diagram featuring a competing itinerant ferromagnetic (FM) metal and a spin-1 antiferromagnetic (AFM) insulator. While FM order is known to emerge at low fillings near the flat-band limit, we show that this itinerant ferromagnetism is remarkably robust, persisting to stronger interactions and higher fillings well beyond the flat-band regime. More importantly, we identify that near half filling, FM is stabilized by a different mechanism: the double exchange with spins aligning to avoid Hund-rule penalties at the expense of the kinetic energy of Dirac fermions. The competition between the kinetic and double-exchange energies leads to, within our approximations, a first-order transition between FM and AFM orders in the chemical potential-interaction strength plane. Our analysis suggests that p -orbital Fermi gases—as multiorbital systems with coexisting localized and itinerant spins—reveal a rich competition between correlated “Hund metals” and other unconventional states driven by quantum fluctuations.

DOI
10.1103/tspx-7mly

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A broad class of correlated quantum materials features strong Hund’s coupling, yet cold-atom quantum simulators have so far focused primarily on single-orbital Fermi-Hubbard systems near a Mott insulator. Here, we show that repulsively interacting fermions loaded into the p bands of a hexagonal lattice offer a unique platform to study the interplay of “Hundness” and “Mottness.” Our theory predicts that the orbital degrees of freedom, despite geometric frustration, produce a rich phase diagram featuring a competing itinerant ferromagnetic (FM) metal and a spin-1 antiferromagnetic (AFM) insulator. While FM order is known to emerge at low fillings near the flat-band limit, we show that this itinerant ferromagnetism is remarkably robust, persisting to stronger interactions and higher fillings well beyond the flat-band regime. More importantly, we identify that near half filling, FM is stabilized by a different mechanism: the double exchange with spins aligning to avoid Hund-rule penalties at the expense of the kinetic energy of Dirac fermions. The competition between the kinetic and double-exchange energies leads to, within our approximations, a first-order transition between FM and AFM orders in the chemical potential-interaction strength plane. Our analysis suggests that p -orbital Fermi gases—as multiorbital systems with coexisting localized and itinerant spins—reveal a rich competition between correlated “Hund metals” and other unconventional states driven by quantum fluctuations.
Different models for doping of two-orbital chains with mobile S=1/2S=1/2S=1/2 fermions and strong, ferromagnetic (FM) Hund's rule couplings stabilizing the S=1 spins are investigated by density matrix renormalization group (DMRG) methods. The competition between antiferromagnetic (AF) and FM order leads to a rich phase diagram with a narrow FM region for weak AF couplings and strongly enhanced triplet pairing correlations. Without a level difference between the orbitals, the spin gap persists upon doping, whereas gapless spin excitations are generated by interactions among itinerant polarons in the presence of a level difference. In the charge sector we find dominant singlet pairing correlations without a level difference, whereas upon the inclusion of a Coulomb repulsion between the orbitals or with a level difference, charge density wave (CDW) correlations decay slowest. The string correlation functions remain finite upon doping for all models.
The single-orbital Hubbard model is often a good description of the low energy dynamics of strongly correlated electron systems. Importantly, the single-orbital Hubbard model at half-filling is able to capture the Mott metal-insulator transition that occurs in many materials. However, there are insulating phases (as well as other exotic phases) that occur due to strong electronic correlations in materials that are away from half-filling. In many cases, these additional phases occur because the constituent electrons of the material come from multi-orbital atomic environments that require more complicated descriptions such as the multi-orbital Hubbard model. In other cases, as we show in this thesis, the rich phase diagram arises from the underlying lattice because of special geometric features.For example, decorated lattices, which often occur in organometallics (e.g., metal-organic frameworks (MOFs)), have geometrical complexity due to the molecular structures that decorate the lattice. We argue that the effective description for many of these materials is the single-orbital Hubbard model. Yet, these materials still have rich phase diagrams because the molecular structures of the material cause effective multi-orbital interactions generated from the local Coulomb interaction.We investigate the single-orbital Hubbard model on the decorated honeycomb lattice at zero temperature using rotationally invariant slave-boson (RISB) theory in the mean-field approximation, at a range of fillings. Numerous metal-insulator transitions occur - the insulating phases include a real-space Mott insulator, a dimer Mott insulator, a trimer Mott insulator, flat-band ferromagnets, and a spin-1 Mott insulator, dominated by spin-triplet fluctuations. This menagerie of phases is caused by effective multi-orbital interactions arising from the interplay of electronic correlations, lattice structure, and band filling effects. For example, with only on-site Coulomb interactions, the spin-1 Mott insulator is driven by an effective Hund's coupling on a three-site ring that favors the formation of triplets when the three-site ring has four electrons. We argue that this exotic phase may be realized in layers of the organometallic molecular crystal Mo3S7(dmit)3.
We studied ferromagnetism in the one-dimensional Hubbard model with doubly degenerate atomic orbitals by means of the density-matrix renormalization-group method and obtained the ground-state phase diagrams. It was found that ferromagnetism is stable from low to high (0<n<1.75)(0<n<1.75)(0<n<1.75) electron density when the interactions are sufficiently strong. The quasi-long-range order of triplet superconductivity coexists with the ferromagnetic order for a strong Hund coupling region, where the interorbital interaction ${U}^{\ensuremath{'}}\ensuremath{-}J$ is attractive. At quarter-filling (n=1),(n=1),(n=1), the insulating ferromagnetic state appears, accompanying orbital quasi-long-range order. For low densities (n<1),(n<1),(n<1), ferromagnetism occurs owing to the ferromagnetic exchange interaction caused by virtual hoppings of electrons, the same as in the quarter-filled system. This comes from separation of the charge and spin-orbital degrees of freedom in the strong-coupling limit. This ferromagnetism is fragile against variation of band structure. For high densities (n>1),(n>1),(n>1), the phase diagram of the ferromagnetic phase is similar to that obtained in infinite dimensions. In this case, the double exchange mechanism is operative for stabilizing the ferromagnetic order and this long-range order is robust against variation of the band dispersion. A partially polarized state appears in the density region $1.68\ensuremath{\lesssim}n\ensuremath{\lesssim}1.75$ and phase separation occurs for n just below the half-filling (n=2).(n=2).(n=2).
When the Fermi Hubbard model was first introduced 60 years ago, one of the original motivations was to understand the correlation effects in itinerant ferromagnetism. In the past two decades, ultracold Fermi gas in an optical lattice has been used to study the Fermi Hubbard model. However, the metallic ferromagnetic correlation was observed only in a recent experiment using frustrated lattices, and its underlying mechanism is not yet clear. In this paper, we point out that, under the particle-hole transformation, the single-particle ground state can exhibit double degeneracy in such a frustrated lattice. Therefore, the low-energy state exhibits valley degeneracy, reminiscent of multiorbit physics in ferromagnetic transition metals. The local repulsive interaction leads to the valley Hund's rule, responsible for the observed ferromagnetism. We generalize this mechanism to distorted honeycomb lattices and square lattices with flux. This mechanism was first discussed by M\"uller-Hartmann in a simpler one-dimensional model. However, this mechanism has not been widely discussed and still needs to be related to experimental observations. Hence, our study not only explains the experimental findings but also enriches our understanding of itinerant ferromagnetism.
Orbital degrees of freedom play an important role in understanding the emergence of unconventional quantum phases. Ultracold atomic gases in optical lattices provide a wonderful platform to simulate orbital physics. In this work, we consider spinless fermionic atoms loaded into ppp-orbital bands of a two-dimensional frustrated triangular lattice. The system can be described by an extended Fermi-Hubbard model, which is numerically solved by using the orbital version of real-space dynamical mean-field theory. Due to the interplay of anisotropic hoppings and geometrical frustration, a rich phase diagram is found, including stripe-orbital, paraorbital, and ferro-orbital phases, in contrast to its bosonic analog with orbital-skyrmion ordering in the identical lattice. In order to understand the underlying mechanics of competing orbital orders, we derive an effective orbital-exchange model, which yields consistent explanation with our main numerical results.
Abstract We study the ground state of the three-band degenerate Hubbard model on a square lattice at integer fillings using the variational slave-spin mean field method. At half-filling, the method reproduces the well known result that the ground state is antiferromagnetic (AF) insulating at smaller values of Hubbard onsite repulsion U , while it becomes Mott insulating with Néel AF order at higher U . Away from half-filling, for two particles per site, we show that the model supports a ferromagnetic (FM) metallic state with fully polarized spins at sufficiently large U . The FM state occurs irrespective of the value of Hund’s coupling J . The ferromagnetism at J = 0 can be explained by the Stoner mechanism while that for J > 0 is shown to arise from the superexchange process. At this band filling, the Hund’s coupling J is known to have the Janus-faced effect on electronic correlations where it enhances correlations at smaller U while reducing it at higher U . We show that these two effects are separated by the paramagnetic (PM) to FM transition point. The former effect is obtained at the PM state while the latter occurs in the FM state. The FM phase also occurs for one particle per site but here Hund’s coupling J reduces the effect of electronic correlations at all U .