arXiv subjects

B. Andrei Bernevig

Publications and source records attributed to B. Andrei Bernevig.

At least 55 records · Page 3Linked to original sources

arXiv2025

Quantum Geometry in the NbSe$_2$ Family I: Obstructed Compact Wannier Function and New Perturbation Theory

We revisit the electronic structure and band topology of monolayer 1H-NbSe$_2$, which hosts both superconductivity and charge density wave, and its related compounds 1H-MoS$_2$, NbS$_2$, TaS$_2$, TaSe$_2$ and WS$_2$. We construct a 6-band, a 3-band, and - simplest of all - a single-band model for this material family, by directly Wannierizing the ab initio bands. All host obstructed atomic isolated bands away from the atomic positions near the Fermi energy. We find that in the 3-band model, the obstructed atomic Wannier function can be well approximated by an optimally compact Wannier function with more than 90% accuracy for all the compounds, rising to a remarkable 94% accuracy in NbSe$_2$. Interestingly, the simplest single-band model has next nearest-neighboring hopping larger than the nearest-neighboring hopping (by nearly an order of magnitude for MoS$_2$, NbSe$_2$, TaSe$_2$ and WS$_2$), which comes from the cancellation between the atomic onsite terms and the atomic nearest-neighboring hopping after projecting to the obstructed atomic Wannier functions. Furthermore for NbSe$_2$, we employ a novel approximation scheme to obtain an effective Hamiltonian that captures the 3 bands originating mainly from the Nb atom. We also use conventional perturbation theory to derive the ab initio obstructed Wannier function with 95% accuracy. Our results pave the way for future study of the effect of quantum geometry on the correlated phases in this family of materials.

cond-mat.mes-hall↗

arXiv2025

CeCo$_2$P$_2$: a unique Co-antiferromagnetic topological heavy-fermion system with $P\cdot T$-protected Kondo effect and nodal-line excitations

Based on high-throughput screening and experimental data, we find that CeCo$_2$P$_2$ is unique in heavy-fermion materials: it has a Kondo effect at a high temperature which is nonetheless below a Co-antiferromagnetic ordering temperature. This begs the question: how is the Kondo singlet formed? \emph{All} other magnetic Kondo materials do not first form magnetism on the atoms whose electrons are supposed to screen the local moments. We theoretically explain these observations and show the multifaceted uniqueness of CeCo$_2$P$_2$: a playground for Kondo, magnetism, flat band, and topological physics. At high temperatures, the itinerant Co $c$ electrons of the system form non-atomic bands with a narrow bandwidth, leading to a high antiferromagnetic transition temperature. We show that the quantum geometry of the bands promotes in-plane ferromagnetism, while the weak dispersion along the $z$ direction facilitates out-of-plane antiferromagnetism. At low temperatures, we uncover a novel phase that manifests the coexistence of Co-antiferromagnetism and the Kondo effect, linked to the $P\cdot T$-protected Kramers' doublets and the filling-enforced metallic nature of $c$ electrons in the antiferromagnetic phase. Subsequently, the emergence of the Kondo effect, in cooperation with glide-mirror-$z$ symmetry, creates nodal-line excitation near the Fermi energy. Our results emphasize the importance of lattice symmetry and quantum geometry, Kondo physics, and magnetism in the understanding of the correlation physics of this unique compound. We also test our theory on the structurally similar compound LaCo$_2$P$_2$ and show how we are able to understand its vastly different phase diagram.

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arXiv2025

Spinless and spinful charge excitations in moiré Fractional Chern Insulators

Fractionally charged elementary excitations, the quasi-electron and quasi-hole, are one of the hallmarks of the fractional Chern insulator (FCI). In this work, we observe that spontaneous spin polarization in twisted MoTe$_2$ leads to multiple species of low-energy quasi-particles distinguished by their spin quantum numbers. We perform large-scale exact diagonalization (ED) calculations to investigate the nature of these excitations and develop a method to extract their fundamental energetic properties. Focusing on $θ= 3.7^{\circ}$ and filling factor $ν= -2/3$ relevant to recent experiments, we show that spin-preserving (spinless) charge excitations have smaller gap than spin-flipping (spinful) excitations both with and without band mixing. This result is in qualitative agreement with the measured magnetic field dependence of the transport gaps. Beyond the spinless and spinful quasi-particle gaps, we extract the full quasi-electron and quasi-hole ``band structure'' and find significant dispersion with emergent magnetic translation symmetry -- a fundamental departure from the immobile excitations of the quantum Hall fluid. Our results establish a framework for computing the properties of novel elementary excitations in FCIs.

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arXiv2025

Unconventional Orbital Magnetism in Graphene-based Fractional Chern Insulators

Orbital magnetism in graphene originates from correlation-driven spontaneous valley symmetry breaking1-7. It can lead to various anomalous transport phenomena such as integer and fractional quantum anomalous Hall effects8-11. In general, the in-plane magnetic field B|| primarily couples to the spin degrees of freedom in graphene and has long been presumed to have a negligible effect on orbital magnetism due to the ultra-weak spin-orbit coupling12-18. In this work, we report multiple unconventional orbital magnetic phenomena that are highly sensitive to the B|| field in graphene/hBN superlattices hosting both integer and fractional Chern insulators (FCIs). We observed chirality-switching behaviors of the Chern insulator at moiré filling factor ν = 1 under a finite B_par, demonstrating that both the C = +-1 states are permissible ground states at zero perpendicular magnetic field B_per. For the FCI at ν = 2/3, we observed topological phase transitions between two states characterized by Hall resistivity \r{ho}xy = +-3h/2e2 under both B_per and B_par fields. In-plane B|| field can effectively suppress the FCI state at zero B_per field and enhance the FCI state with the opposite chirality, as resolved in Landau fan diagrams. Moreover, we observed rich phase transitions at 1 < ν < 2, accompanied by intervalley coherence and anomalous Hall effects (AHE) that can be triggered by sweeping either B_per or B_par. Our work has unveiled new properties of orbital magnetism, providing a new knob for engineering various AHE in graphene.

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arXiv2025

Dilute Paramagnetism and Non-Trivial Topology in Quasicrystal Approximant Fe$_4$Al$_{13}$

A very fundamental property of both weakly and strongly interacting materials is the nature of its magnetic response. In this work we detail the growth of crystals of the quasicrystal approximant Fe$_4$Al$_{13}$ with an Al flux solvent method. We characterize our samples using electrical transport and heat capacity, yielding results consistent with a simple non-magnetic metal. However, magnetization measurements portray an extremely unusual response for a dilute paramagnet and do not exhibit the characteristic Curie-Weiss behavior expected for a weakly interacting material at high temperature. Electronic structure calculations confirm metallic behavior, but also indicate that each isolated band near the Fermi energy hosts non-trivial topologies including strong, weak and nodal components, with resultant topological surface states distinguishable from bulk states on the (001) surface. With half-filled flat bands apparent in the calculation but absence of long-range magnetic order, the unusual paramagnetic response suggests the dilute paramagnetic behavior in this quasicrystal approximant is surprising and may serve as a test of the fundamental assumptions that are taken for granted for the magnetic response of weakly interacting systems.

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arXiv2025

Resolving Intervalley Gaps and Many-Body Resonances in Moiré Superconductor

Magic-angle twisted multilayer graphene stands out as a highly tunable class of moiré materials that exhibit strong electronic correlations and robust superconductivity. However, understanding the relations between the low-temperature superconducting phase and the preceding correlated phases established at higher temperatures remains a challenge. Here, we employ scanning tunneling microscopy and spectroscopy to track the formation sequence of correlated phases established by the interplay of dynamic correlations, intervalley coherence, and superconductivity in magic-angle twisted trilayer graphene (MATTG). We discover the existence of two well-resolved gaps pinned at the Fermi level within the superconducting doping range. While the outer gap, previously associated with pseudogap phase, persists at high temperatures and magnetic fields, the newly revealed inner gap is more fragile in line with superconductivity MATTG transport experiments. Andreev reflection spectroscopy taken at the same location confirms a clear trend that closely follows the doping behaviour of the inner gap, and not the outer one. Moreover, spectroscopy taken at nanoscale domain boundaries further corroborates the contrasting behavior of the two gaps, with the inner gap remaining resilient to structural variations, as expected from the finite superconducting coherence length. By comparing our findings with recent topological heavy-fermion models, we identify that the outer gap originates from the splitting of the Abrikosov-Suhl-Kondo resonance due to the breaking of the valley symmetry arising from correlation-driven effects. Our results suggest an intricate but tractable hierarchy of correlated phases in twisted multilayer graphene.

cond-mat.supr-con↗

arXiv2025

Multi-Band Exact Diagonalization and an Iteration Approach to Hunt For Fractional Chern Insulators in Rhombohedral Multilayer Graphene

We perform a multi-band exact diagonalization (ED) study of rhombohedral pentalayer graphene twisted on hexagonal boron nitride with a focus on fractional Chern insulators (FCI) in systems with weak moiré gaps, complementing the results of [Yu et al., arXiv:2407.13770]. We consider both the charge-neutrality (CN) and average (AVE) interaction schemes. Saliently and surprisingly, we now find using the particle entanglement spectrum that the FCI at filling factor 1/3 in the CN scheme predicted by single-(Hartree-Fock) band ED is unstable towards a transition to charge density wave once a small fraction of electrons is allowed to occupy the higher bands. Meanwhile, the FCI at filling 2/3 in the AVE scheme remains more robust under similar band mixing until being suppressed when increasing band mixing. To tackle truncation errors that arise from including multiple bands in larger system sizes, we propose an ED iteration method that iteratively optimizes the single-particle basis so that the particles in the ground state should reside mainly in the lowest band. Nevertheless, we find that the FCI gap remains absent after convergence when the mixing with higher bands is considered. These findings highlight the delicate sensitivity of FCIs to multi-band effects and the shortcoming of all of the current models to explain the experimental emergence of such phases.

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arXiv2025

FeGe as a building block for the kagome 1:1, 1:6:6, and 1:3:5 families: hidden d-orbital decoupling of flat band sectors, effective models and interaction Hamiltonians

The electronic structure and interactions of kagome materials, such as the 1:1 (FeGe) and 1:6:6 (MgFe6Ge6) classes, are complicated and involve many orbitals and bands around the Fermi level. Current theoretical models treat the systems in an $s$-orbital kagome representation, unsuited and incorrect both quantitatively and qualitatively to the material realities. In this work, we lay the basis of a faithful framework of the electronic model for this large class of materials. We show that the complicated ``spaghetti" of electronic bands near the Fermi level can be decomposed into three groups of Fe d orbitals coupled to specific Ge orbitals via symmetry and chemical analysis. Such a decomposition allows for a clear analytical understanding (leading to different results than the simple s-orbital kagome models) of the flat bands in the system based on the S-matrix formalism of generalized bipartite lattices. Our three minimal Hamiltonians can reproduce the quasiflat bands, van Hove singularities, topology, and Dirac points close to the Fermi level, which we prove by extensive ab initio studies. We also obtain the interacting Hamiltonian for the d orbitals in FeGe using the constraint random phase approximation (cRPA) method, which faithfully describes the antiferromagnetic phase. We then use FeGe as a fundamental LEGO-like building block for a large family of 1:6:6 kagome materials, which can be obtained by doubling and perturbing the FeGe Hamiltonian. We apply the model to its kagome siblings FeSn and CoSn, and also MgFe6Ge6. We further extend the formalism developed for the 1:1 family to the 1:3:5 family AB3Z5 (A = K, Rb, Cs; B = Cr, V, Ti; Z = Sb, Bi), demonstrating the broad applicability of the LEGO-like building block approach. Our work serves as the first complete framework for the study of the interacting phase diagram of kagome compounds.

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arXiv2025

Theory of Superconductivity in LaRu$_3$Si$_2$ and Predictions of New Kagome Flat Band Superconductors

We present a comprehensive investigation of the flat-band kagome superconductor LaRu$_3$Si$_2$, which has recently been reported to host charge density wave (CDW) order above room temperature ($T_{CDW} \simeq 400$ K). The stable crystal structure above the CDW transition is identified via soft phonon condensation and confirmed to be harmonically stable through ab initio calculations, consistent with recent X-ray diffraction refinements. The electron-phonon coupling (EPC) in LaRu$_3$Si$_2$ is found to be mode-selective, primarily driven by strong interactions between Ru-$B_{3u}$ phonons (local $x$-direction, pointing toward the hexagon center) and Ru-$A_g$ electrons (local $d_{x^2-y^2}$ orbital) within the kagome lattice. Using a spring-ball model, we identify this mode-selective EPC as a universal feature of kagome materials. Employing the newly developed Gaussian approximation of the hopping parameters, we derive an analytical expression for the EPC and demonstrate that superconductivity in LaRu$_3$Si$_2$ is mostly driven by the coupling between the kagome $B_{3u}$ phonons and the $A_g$ electrons. The impact of doping is also investigated, revealing that light hole doping (approximately one hole per unit cell) significantly enhances the superconducting critical temperature $T_c$ by 50%, whereas heavy doping induces structural instability and ferromagnetism. Furthermore, high-throughput screening identifies 3063 stable 1:3:2 kagome materials, of which 428 are predicted to exhibit superconductivity with $T_c > 1$ K, and the highest $T_c$ reaching 15 K. These findings establish LaRu$_3$Si$_2$ and related materials as promising platforms for exploring the interplay among kagome flat bands, EPC, and superconductivity. Additionally, they may offer valuable insights into potential limitations on the $T_c$ of flat-band superconductivity in real materials.

cond-mat.supr-con↗

arXiv2025

Quantum Geometry in Quantum Materials

Quantum geometry, characterized by the quantum geometric tensor, is pivotal in diverse physical phenomena in quantum materials. In condensed matter systems, quantum geometry refers to the geoemtric properties of Bloch states in the Brillouin zone. This pedagogical review provides an accessible introduction to the concept of quantum geometry, emphasizing its extensive implications across multiple domains. Specifically, we discuss the role of quantum geometry in optical responses, Landau levels, and fractional Chern insulators, as well as its influence on superfluid weight, spin stiffness, exciton condensates, electron-phonon coupling, etc. By integrating these topics, we underscore the pervasive significance of quantum geometry in understanding emergent behaviors in quantum materials. Finally, we present an outlook on open questions and potential future directions, highlighting the need for continued exploration in this rapidly developing field.

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arXiv2025

Observation of High-Temperature Dissipationless Fractional Chern Insulator

The fractional quantum anomalous Hall effect has recently been experimentally observed in zero-field fractional Chern insulators (FCI). However, an outstanding challenge is the presence of a substantial longitudinal resistance $R_{xx}$ (a few k$Ω$), even though the anomalous Hall resistance $R_{xy}$ is quantized. This dissipative behavior is likely linked to imperfect sample quality. Here, we report transport measurements of a drastically improved twisted $\text{MoTe}_2$ bilayer device, which exhibits quantized $R_{xy}$ and vanishing $R_{xx}$ for the $-2/3$ state, marking a dissipationless FCI. Contrary to fractional quantum Hall states where the energy gap increases with magnetic field, we find that the thermal activation gap of the observed FCI states decreases rapidly as the magnetic field rises from zero, then plateaus above a few teslas. This observation is attributed to the interplay between spin and charge gaps. Due to the spontaneous ferromagnetism, the spin gap dominates at low field, while the charge gap becomes appreciable once the magnetic field freezes spin fluctuations. For the $-2/3$ state, we estimate the spin and FCI gap of about 55 and 20 K, respectively. Our results provide insights into the energy scale of FCI and offer a pathway for quantum engineering of exotic correlated topological states.

cond-mat.mes-hall↗

arXiv2025

Cascade of pressure induced competing CDWs in the kagome metal FeGe

Electronic ordering is prevalent in correlated systems, which commonly exhibit competing interactions. Here, we use x-ray diffraction to demonstrate a cascade of pressure induced order-disorder transformations, with propagation vectors $\mathbf{q}_\mathrm{CDW}$= $\left(\frac{1}{2}\ 0\ \frac{1}{2}\right)$, $\mathbf{q}^*$=$\left(\frac{1}{3}\ \frac{1}{3}\ \frac{1}{2}\right)$ and $\mathbf{q}^\dagger$=$\left(\frac{1}{3}\ \frac{1}{3}\ \frac{1}{3}\right)$, in the kagome metal FeGe. In the pressure interval between 4$<p<$10 GPa, $\mathbf{q}_\mathrm{CDW}$ and $\mathbf{q}^*$ coexist and the spatial extent of the $\sqrt{3}\times\sqrt{3}$ order is nearly long-range at $\sim$15 GPa, $\sim$30 unit cells. Above $\sim$25 GPa, the periodic lattice distortion has a propagation wavevector of $\mathbf{q}^\dagger$=$\left(\frac{1}{3}\ \frac{1}{3}\ \frac{1}{3}\right)$ at room temperature. The cascade of phase transitions are captured by the Ising model of frustrated triangular lattices and modeled by Monte Carlo simulations based on the dimerization of trigonal Ge$_1$. The pressure dependence of the integrated intensities and correlation lengths of $\mathbf{q}_\mathrm{CDW}$, $\mathbf{q}^*$ and $\mathbf{q}^\dagger$ demonstrate a competition between the 2$\times$2 and $\sqrt{3}\times\sqrt{3}$ phases prove the tunability of order-disorder phase transitions under pressure and the rich landscape of metastable/fragile phases of FeGe.

cond-mat.str-el↗

arXiv2025

"Berry Trashcan" Model of Interacting Electrons in Rhombohedral Graphene

We present a model for interacting electrons in a continuum band structure that resembles a ``trashcan'', with a flat bottom of radius $k_b$ beyond which the dispersion increases rapidly with velocity $v$. The form factors of the Bloch wavefunctions can be well-approximated by the Girvin-MacDonald-Platzman algebra, which encodes the uniform Berry curvature. We demonstrate how this model captures the salient features of the low-energy Hamiltonian for electron-doped pristine $n$-layer rhombohedral graphene (R$n$G) for appropriate values of the displacement field, and provide corresponding expressions for $k_b$. In the regime where the Fermi wavevector is close to $k_b$, we analytically solve the Hartree-Fock equations for a gapped Wigner crystal in several limits of the model. We introduce a new method, the sliver-patch approximation, which extends the previous few-patch approaches and is crucial in both differentiating even vs odd Chern numbers of the ground state and gapping the Hartree-Fock solution. A key parameter is the Berry flux $φ_{\text{BZ}}$ enclosed by the (flat) bottom of the band. We analytically show that there is a ferromagnetic coupling between the signs of $φ_{\text{BZ}}$ and the Chern number $C$ of the putative Wigner crystal. We also study the competition between the $C=0$ and $1$ solutions as a function of the interaction potential for parameters relevant to R$n$G. By exhaustive comparison to numerical Hartree-Fock calculations, we demonstrate how the analytic results capture qualitative trends of the phase diagram, as well as quantitative details such as the enhancement of the effective velocity. Our analysis paves the way for an analytic and numerical examination of the stability and competition beyond mean-field theory of the Wigner crystals in this model.

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arXiv2025

Heavy Fermions as an Efficient Representation of Atomistic Strain and Relaxation in Twisted Bilayer Graphene

Although the strongly interacting flat bands in twisted bilayer graphene (TBG) have been approached using the minimal Bistritzer-MacDonald (BM) Hamiltonian, there is mounting evidence that strain and lattice relaxation are essential in correctly determining the order of the correlated insulator groundstates. These effects can be incorporated in an enhanced continuum model by introducing additional terms computed from the relaxation profile. To develop an analytical and physical understanding of these effects, we include strain and relaxation in the topological heavy fermion (HF) model of TBG. We find that strain and relaxation are very well captured in first order perturbation theory by projection onto the fully symmetric HF Hilbert space, and remarkably do not alter the interacting terms in the periodic Anderson model. Their effects are fully incorporated in the single-particle HF Hamiltonian, and can be reproduced in a minimal model with only 4 symmetry-breaking terms. Our results demonstrate that the heavy fermion framework of TBG is an efficient and robust representation of the perturbations encountered in experiment.

cond-mat.mes-hall↗

arXiv2025

Kekulé Spiral Order from Strained Topological Heavy Fermions

The topological heavy fermion (THF) model of twisted bilayer graphene is a framework for treating its strongly interacting topological flat bands. In this work, we employ the THF model with heterostrain and particle-hole symmetry breaking corrections to study its symmetry-broken ground states. We find that the heterostrain correction motivates a specific parent-state wavefunction which dictates the presence or absence of an incommensurate Kekulé spiral (IKS) at each integer filling by invoking Dirac node braiding and annihilation as a mechanism to achieve low energy gapped states. We then show that one-shot Hartree-Fock faithfully replicates the numerical results of fully self-consistent states and motivates an analytical approximation for the IKS wavevector. We can also account for the particle-hole asymmetry in the correlated insulator gaps. In particular, the THF model predicts stronger correlated states on the electron side rather than hole side in agreement with magic angle experiments, despite the electron side being more dispersive in the single-particle band structure. This work demonstrates that we can analytically explain even the more subtle symmetry breaking order properties observed in experiments where heterostrain, relaxation, and interactions together determine the ground state.

cond-mat.str-el↗

arXiv2025

Probing the Quantized Berry Phases in 1H-NbSe$_2$ Using Scanning Tunneling Microscopy

Topologically trivial insulators are classified into two primary categories: unobstructed and obstructed atomic insulators. While both types can be described by exponentially localized Wannier orbitals, a defining feature of obstructed atomic insulators is that the centers of charge of these orbitals are positioned at empty sites within the unit cell, rather than on atoms. Despite extensive theoretical predictions, the unambiguous and quantitative experimental identification of an obstructed atomic phase has remained elusive. In this work, we present the first direct experimental evidence of such a phase in 1H-NbSe$_2$. We develop a novel method to extract the inter-orbital correlation functions from the local spectral function probed by scanning tunneling microscopy (STM), leveraging the orbital wave functions obtained from ab initio calculations. Applying this technique to STM images, we determine the inter-orbital correlation functions for the atomic band of 1H-NbSe$_2$ that crosses the Fermi level. Our results show that this band realizes an optimally compact obstructed atomic phase, providing the first unambiguous experimental identification of such a phase. Our approach of deconvolving the STM signal using ab initio orbital wave functions is broadly applicable to other material platforms, offering a powerful tool for exploring other electronic phases.

cond-mat.mes-hall↗

arXiv2024

Ferromagnetism and Topology of the Higher Flat Band in a Fractional Chern Insulator

The recent observation of the fractional quantum anomalous Hall effect in moiré fractional Chern insulators provides an opportunity to investigate zero magnetic field anyons. To potentially realize non-Abelian anyons, one approach is to engineer higher flat Chern bands that mimic higher Landau levels. Here, we investigate the interaction, topology, and ferromagnetism of the second moiré miniband in twisted MoTe2 bilayers. At half filling of the second miniband, we observe spontaneous ferromagnetism and an incipient Chern insulator state. The Chern numbers of the top two moiré flat bands exhibit opposite signs for twist angles above 3.1°, but share the same sign near 2.6°, consistent with theoretical predictions. In the 2.6° device, increasing magnetic field induces a topological phase transition via band crossing between opposite valleys, resulting in an emergent state with Chern number C = -2. Additionally, an insulating state at half filling of the second valley-polarized band suggests a charge-ordered state is favored over the fractional Chern insulator state. These findings lay a foundation for understanding the higher flat Chern bands, crucial for the discovery of non-Abelian fractional Chern insulators.

cond-mat.mes-hall↗

arXiv2024

Strong Inter-valley Electron-Phonon Coupling in Magic-Angle Twisted Bilayer Graphene

The unusual properties of superconductivity in magic-angle twisted bilayer graphene (MATBG) have sparked enormous research interest. However, despite the dedication of intensive experimental efforts and the proposal of several possible pairing mechanisms, the origin of its superconductivity remains elusive. Here, utilizing angle-resolved photoemission spectroscopy with micrometer spatial resolution, we have revealed flat band replicas in superconducting MATBG, where MATBG is unaligned with its hexagonal boron nitride (hBN) substrate11. These replicas exhibit uniform energy spacing, approximately 150 +- 15 meV apart, indicative of strong electron-boson coupling. Strikingly, these replicas are absent in non-superconducting twisted bilayer graphene (TBG) systems, either when MATBG is aligned to hBN or when TBG deviates from the magic angle. Calculations suggest that the formation of these flat band replicas in superconducting MATBG are attributed to the strong coupling between flat band electrons and an optical phonon mode at the graphene K point, facilitated by inter-valley scattering. These findings, although do not necessarily put electron phonon coupling as the main driving force for the superconductivity in MATBG, unravel the unique electronic structure inherent in superconducting MATBG, thereby providing crucial information for understanding the unusual electronic landscape from which the superconductivity is derived.

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