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arXiv:2606.14624

Spin disorder competing with positional symmetry breaking governs the metal-insulator behavior in oxide paramagnets

Jia-Xin Xiong, Xiuwen Zhang, Alex Zunger

physics.comp-phcond-mat.mtrl-sciquant-phSubmitted Jun 12, 2026• Announced Jun 15, 2026• Revised Sep 14, 2026 (v2)
v1 · Jun 12, 2026v2 · Sep 14, 2026
arXivHTMLPDF

Abstract

Numerous transition-metal oxides have low-temperature, long-range-ordered antiferromagnetic (AFM) states that are generally insulating, and high-temperature, disordered paramagnetic (PM) phases. The latter can be either insulating (predicted here for NaFeO3), or metallic (predicted here and previously observed in NaOsO3). Similar distinctions have been traditionally affected in strongly correlated models by the value used for Coulomb repulsion U. Here we show an alternative, strong-correlation-free (U=0) view suggesting that the distinction between insulating and metallic PM phases is governed by the competition between local magnetic moment disorder and the polymorphous distribution of off-center atomic displacements. Such parameter-free, energy-lowering symmetry breaking density functional calculations provide a framework for understanding metal-insulator behaviors across different quantum materials in terms of measurable local structural and magnetic parameters.

Comments
15 pages, 4 figures, 1 table

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Numerous transition-metal oxides have low-temperature, long-range-ordered antiferromagnetic (AFM) states that are generally insulating, and high-temperature, disordered paramagnetic (PM) phases. The latter can be either insulating (predicted here for NaFeO3), or metallic (predicted here and previously observed in NaOsO3). Similar distinctions have been traditionally affected in strongly correlated models by the value used for Coulomb repulsion U. Here we show an alternative, strong-correlation-free (U=0) view suggesting that the distinction between insulating and metallic PM phases is governed by the competition between local magnetic moment disorder and the polymorphous distribution of off-center atomic displacements. Such parameter-free, energy-lowering symmetry breaking density functional calculations provide a framework for understanding metal-insulator behaviors across different quantum materials in terms of measurable local structural and magnetic parameters.
Material scientists and condensed matter physicists have long been divided on the issue of choosing the conceptual framework for explaining why open-shell transition-metal oxides tend to be insulators, whereas otherwise successful theories such as DFT often predict them to be (false) metals. Strong correlation becomes the recommended medicine. We point out that strong correlation can be mitigated by allowing DFT to lower the energy by breaking structural, magnetic or dipolar symmetries. Such local motifs are observed experimentally by local probes beyond the 'average structure' determined by X-Ray diffraction. Observed broken symmetries can arise from slow fluctuations that persist over the observation time or longer. The surprising fact is that when symmetry breaking motifs are used as input to electronic structure calculations, false metals are converted into real insulators without the recommended medicine of strong correlation. Consistently, DFT calculations that show energy lowering symmetry breaking correct most cases where DFT, even with advanced exchange-correlation functionals, previously missed the correct metal vs insulator designation. Total energy calculations distinguish systems that support energy-lowering symmetry breaking from those that do not. This approach distinguishes between paramagnetic insulating and metallic phases and shows mass enhancement in Mott metals. The reason is that symmetry breaking removes many of the degeneracies that exist in a symmetry-unbroken system, reducing significantly the need for strong correlation. If one chooses to ignore symmetry breaking, the persistent degeneracies often call for strong correlation treatment. Thus, symmetry breaking transforms strong to normal correlation and false metals to true insulators. This view sheds light on the historic controversy between Mott and Slater that still reverberates today.
Introduction In this chapter we study metal–insulator transitions which occur due to correlations between the charge carriers. This quantum phase transitions results from the competition between kinetic energy and Coulomb repulsion where the latter has the tendency to localise the electrons. The simplest model which describes this competition is the one-band Hubbard model with its two energy scales, the bandwidth W and the Coulomb repulsion U between electrons of opposite spins on the same site. For a fixed density of electrons, n = 1; as the ratio U/W increases, we expect to find a zero-temperature phase transition from a metallic state to an insulator where the electrons are frozen at the lattice sites. The method employed here to investigate this transition is the Gutzwiller approach (Gutzwiller, 1965). This is a variational method which played an important role in providing a framework for the ideas of Mott on the problem of the metal–insulator transition (Mott, 1974). On the metallic side of the transition, this approach describes a metal with renormalised Fermi liquid parameters, essentially with enhanced effective mass and uniform susceptibility. This is the so-called highly correlated electron gas (Brinkman and Rice, 1970) for which the metal oxide V 2 O 3 is the prototype system. In the insulating side, Gutzwiller's approximation yields a noninteracting system of localised electrons. This insulating phase is incompressible , i.e. has zero compressibility and infinite zero temperature susceptibility. The latter is not a consequence of interactions but simply due to the divergence of the Curie susceptibility, χ ∝ 1 /T , of non-interacting moments at T = 0. Then, in Gutzwiller's approach the transition is from a paramagnetic metal to a paramagnetic insulator. We will continue using the designation Mott transition to describe this type of phase transition where the insulating phase has no long-range magnetic order. In real systems, most frequently, localisation due to interactions is accompanied by the appearance of antiferromagnetic order.
Antiferromagnetic and metal to insulator transitions in the ground state of two-dimensional half-filled and nearly half-filled Hubbard models with the nearest neighbor and the second nearest neighbor transfers (- t and t ′ , respectively) are studied by using the Green's function approach with the self-energy up to the second order in the coupling constant U . For a choice of the parameter value t ′ / t =0.2 the half-filled model undergoes the first order phase transition between paramagnetic metallic (PM) phase and antiferromagnetic insulator (AFI) phase at U / t =4.0 while the first order transition between PM and antiferromagnetic metallic (AFM) phases takes place for nearly half-filled band. The one-electron spectral density is calculated for the PM, AFM, and AFI phases near the phase boundaries. In the PM phase the quasi-particle dispersion indicates the band narrowing from the Hartree-Fock results and the flat band behavior as was indicated by previous stadies and was observed in high- T c cuprates. The quasi-particle dispersion in the AFM phase is seen to be close to the Hartree-Fock results.
Effects of electron correlations on Anderson insulators have been one of the central themes for recent two decades, suggesting that the Anderson insulating phase turns into a novel insulating state referred to as many body localization (MBL). However, the role of spin degrees of freedom in this dynamical phase transition still remains unclarified as a function of the interaction strength. In this study, we perform real-space spin-resolved Hartree-Fock-Anderson simulations to investigate metal-insulator transitions above a critical disorder strength in three spatial dimensions, where all single-particle states are Anderson-localized without interactions. Here, relatively weak correlations below the Mott regime are taken into account in the mean-field fashion but disorder effects are introduced essentially exactly. We find two types of single-particle mobility edges, where the multifractal spectrum of the interaction-driven low-energy mobility edge deviates from that of the high-energy one smoothly connected with the multifractal spectrum of the metal-insulator transition without interactions. We show that the weakly interacting insulating phase remains to be a paramagnetic Anderson insulating state up to the temperature of the order of the band width. On the other hand, we uncover that the relatively strongly interacting insulating phase still below the Mott regime is ferromagnetic, which turns into a ferromagnetic metallic state at a critical temperature much lower than the order of the bandwidth. Based on all these results, we propose a quantum phase transition from a paramagnetic Anderson insulating state to a ferromagnetic MBL insulating phase via an intermediate ferromagnetic metallic state, which intervenes between these two insulators at the Fermi energy.
The magnetic ground state phase diagram of the disordered Hubbard model at half-filling is computed in dynamical mean-field theory supplemented with the spin resolved, typical local density of states. The competition between many-body correlations and disorder is found to stabilize paramagnetic and antiferromagnetic metallic phases at weak interactions. Strong disorder leads to Anderson localization of the electrons and suppresses the antiferromagnetic long-range order. Slater and Heisenberg antiferromagnets respond characteristically differently to disorder. The results can be tested with cold fermionic atoms loaded into optical lattices.
The ${120}^{\ensuremath{\circ}}$ antiferromagnetism (AFM) is widely believed as the magnetic ground state of the triangular systems because of the geometrical frustration. The emergence of novel magnetism, such as the row-wise AFM in Mn/Cu(111) and Sn/Si(111), reveals the importance of the longer-range hopping on magnetic competitions in realistic material systems. By utilizing advanced many-body techniques, we systematically studied the isotropic triangular Hubbard model with second nearest-neighbor hopping ${t}^{\ensuremath{'}}$, including both the single- and the two-particle responses. We found that both electronic and magnetic phase transitions show a clear dependence on ${t}^{\ensuremath{'}}/t$. Consequently, we observed a remarkable reentrance of the metal-insulator transition and a crossover between the ${120}^{\ensuremath{\circ}}$- and the row-wise AFM. The Fermi surface (FS) shows two distinct structures with the nesting vectors consistent with the magnetic correlations. When ${t}^{\ensuremath{'}}$ evolvs from 0 to 1, the correlated Fermi surface demonstrates a Lifschitz transition between the two nesting structures, and exotic phases like the featureless insulating state can be realized. Our work sheds light on the engineering of electronic and magnetic correlations of correlated triangular surfaces via longer-range hopping. The rich phase diagram and the high degree of tunability make the triangular lattice with longer-range hopping a more realistic platform to study the emergent magnetic competitions.