arXiv subjects

M. G. Vergniory

Publications and source records attributed to M. G. Vergniory.

At least 19 recordsLinked to original sources

arXiv2026

Revealing magnetism in the distorted kagome $R$Ti$_3$Bi$_4$ ($R$ = Nd, Sm, Gd) via ARPES and XMCD

Kagome materials are known for hosting emergent quantum phenomena driven by the interaction between different lattice, charge and spin orders. Here, we present a detailed angle resolved photoemission (ARPES), density functional theory (DFT) and x-ray magnetic circular dichroism (XMCD) study of the electronic and magnetic structure of $R$Ti$_3$Bi$_4$ ($R$ = Nd, Sm, Gd). ARPES and DFT demonstrate that the bulk electronic band structure is dominated by the hybridization of the Ti bands, and the weak electron-like pocket at $Γ$ is identified as a surface state. The isotropic XAS profile of the $M_{4,5}$-edge of the rare earth is consistent with the presence of $R^{3+}$ oxidation state. Using the XMCD sum rules, backed by the atomic multiplet theory calculations, we obtain the spin and orbital magnetic moments. The Ti $L_{2,3}$-edge XMCD reveals the presence of a small magnetic moment in GdTi$_3$Bi$_4$, presumably driven by the proximity of the {Ti} kagome layers to the $zigzag$ chains of Gd, while the total magnetic moment of Gd is shared by the $f$ and $d$ electrons. Our combined XMCD, ARPES and DFT study brings an important piece of information to understand the spin flip transitions and anomalous Hall effect observed in the $R$Ti$_3$Bi$_4$ kagome metals.

cond-mat.mtrl-sci↗

arXiv2026

Flat band driven competing charge and spin instabilities in the altermagnet CrSb

The confinement of electronic wavefunctions in momentum space can give rise to flat electronic bands, where the quenching of kinetic energy enhances the density of states and amplifies interaction effects. Such conditions are fertile ground for emergent quantum phases, as spin, charge and lattice degrees of freedom become strongly entangled. In these regimes, subtle competitions between intertwined order parameters often dictate the macroscopic ground state, producing complex and sometimes unexpected collective behavior. Here we show that the altermagnet CrSb provides a realization of this scenario, and uncover short-range charge-order fluctuations at the M point of the Brillouin zone, q*=(1/2 0), persisting above the Neel temperature (TN). Remarkably, these fluctuations collapse upon entering the magnetically ordered phase, revealing a direct and robust competition between charge and spin order. At TN, the phonon dispersion at q* develops a pronounced Kohn-like anomaly, signaling strong electron-phonon coupling in the vicinity of the magnetic transition. Below TN, exchange striction dramatically renormalizes the associated soft phonon mode by approximately ~6 meV, the largest spin-phonon coupling ever reported. First-principles calculations attribute this behavior to a strong coupling between nearly dispersionless electronic states and a phonon branch that appears unstable at the harmonic level only when no magnetic order is considered, revealing the large sensitivity of the lattice to magnetic symmetry breaking. The competition between charge and spin order parameters, amplified by flat-band physics, drives the observed phonon anomaly and its abrupt reconstruction at TN. With its chemically simple structure and symmetry-protected altermagnetic state, CrSb emerges as a model platform to explore how flat electronic bands mediate giant spin-phonon coupling and competing broken symmetries.

cond-mat.str-el↗

arXiv2025

Band representations in Strongly Correlated Settings: The Kitaev Honeycomb Model

In the study of quantum spin liquids, the Kitaev model plays a pivotal role due to the fact that its ground state is exactly known as well as the fact that it may be realized in strongly frustrated materials such as $α$-RuCl${}_3$. While topological insulators and superconductors can be investigated by means of topological band theory -- in particular the topological quantum chemistry (TQC) formalism -- the Kitaev model evades such a treatment, as it is not possible to set up a proper single-particle Green's function for it. We instead associate spin operators with ``orbitals'' that give rise to a band structure. It is thereby possible to analyze the corresponding excitation spectrum engendered by these localized excitations by means of TQC. Special attention is given to the low-energy topological edge mode spectrum. Our work sheds light on the question how the TQC formalism may be generalized to strongly correlated and topologically ordered systems like the Kitaev model.

cond-mat.str-el↗

arXiv2024

Interlayer charge transfer induced by electronic instabilities in the natural van der Waals hetrostructure 4H$_b$-TaS$_2$

The natural van der Waals heterostructure 4H$_b$-TaS$_2$ composed of alternating 1T- and 1H-TaS$_2$ layers serves as a platform for investigating the electronic correlations and layer-dependent properties of novel quantum materials. The temperature evolution of the conductivity spectra $σ(ω)$ obtained through infrared spectroscopy elucidates the influence of band modifications associated with the charge-density-wave (CDW) superlattice on the 1T layer, resulting in a room-temperature energy gap, $Δ_{\rm CDW}\approx$ 0.35 eV. However, there is no gap associated to the 1H layer. Supported by density functional theory calculations, we attribute the behavior of interband transitions to the convergence of the layers, which amplifies the charge transfer from the 1T to the 1H layers, progressing as the temperature decreases. This phenomenon leads to an enhanced low-energy spectral weight and carrier density. The presence of an energy gap and the temperature-tunable charge transfer within the bulk of 4H$_b$-TaS$_2$ driven by layer-dependent CDW states contribute to a more comprehensive understanding of other complex compounds of transition-metal dichalcogenides.

cond-mat.mes-hall↗

arXiv2024

Catalogue of Phonon Instabilities in Symmetry Group 191 Kagome MT$_6$Z$_6$ Materials

Kagome materials manifest rich physical properties due to the emergence of abundant electronic phases. Here, we carry out a high-throughput first-principles study of the kagome 1:6:6 family MT$_6$Z$_6$ materials in space group 191, focusing on their phonon instability and electronic flat bands. Different MT$_6$Z$_6$ kagome candidates reveal a remarkable variety of kagome flat bands ranging from unfilled, partially filled, to fully filled. Notably, the Mn/Fe-166 compounds exhibit partially filled flat bands with a pronounced sharp peak in the density of states near the Fermi level, leading to magnetic orders that polarize the bands and stabilize the otherwise unstable phonon. When the flat bands are located away from the Fermi level, we find a large number of phonon instabilities, which can be classified into three types, based on the phonon dispersion and vibrational modes. Type-I instabilities involve the in-plane distortion of kagome nets, while type-II and type-III present out-of-plane distortion of trigonal M and Z atoms. We take MgNi$_6$Ge$_6$ and HfNi$_6$In$_6$ as examples to illustrate the possible CDW structures derived from the emergent type-I and type-II instabilities. The type-I instability in MgNi$_6$Ge$_6$ suggests a nematic phase transition, governed by the local twisting of kagome nets. The type-II instability in HfNi$_6$In$_6$ may result in a hexagonal-to-orthorhombic transition, offering insight into the formation of MT$_6$Z$_6$ in other space groups. Additionally, the predicted ScNb$_6$Sn$_6$ is analyzed as an example of the type-III instability. Our predictions suggest a vast kagome family with rich properties induced by the flat bands, possible CDW transitions, and their interplay with magnetism.

cond-mat.mtrl-sci↗

arXiv2024

Ce$_3$Bi$_4$Ni$_3$ $-$ A large hybridization-gap variant of Ce$_3$Bi$_4$Pt$_3$

The family of cubic noncentrosymmetric 3-4-3 compounds has become a fertile ground for the discovery of novel correlated metallic and insulating phases. Here, we report the synthesis of a new heavy fermion compound, Ce$_3$Bi$_4$Ni$_3$. It is an isoelectronic analog of the prototypical Kondo insulator Ce$_3$Bi$_4$Pt$_3$ and of the recently discovered Weyl-Kondo semimetal Ce$_3$Bi$_4$Pd$_3$. In contrast to the volume-preserving Pt-Pd substitution, structural and chemical analyses reveal a positive chemical pressure effect in Ce$_3$Bi$_4$Ni$_3$ relative to its heavier counterparts. Based on the results of electrical resistivity, Hall effect, magnetic susceptibility, and specific heat measurements, we identify an energy gap of 65-70 meV, about eight times larger than that in Ce$_3$Bi$_4$Pt$_3$ and about 45 times larger than that of the Kondo-insulating background hosting the Weyl nodes in Ce$_3$Bi$_4$Pd$_3$. We show that this gap as well as other physical properties do not evolve monotonically with increasing atomic number, i.e., in the sequence Ce$_3$Bi$_4$Ni$_3$-Ce$_3$Bi$_4$Pd$_3$-Ce$_3$Bi$_4$Pt$_3$, but instead with increasing partial electronic density of states of the $d$ orbitals at the Fermi energy. To understand under which condition topological states form in these materials is a topic for future studies.

cond-mat.str-el↗

arXiv2023

Spectroscopic evidence for topological band structure in FeTe$_{0.55}$Se$_{0.45}$

FeTe$_{0.55}$Se$_{0.45}$(FTS) occupies a special spot in modern condensed matter physics at the intersections of electron correlation, topology, and unconventional superconductivity. The bulk electronic structure of FTS is predicted to be topologically nontrivial thanks to the band inversion between the $d_{xz}$ and $p_z$ bands along $Γ$-$Z$. However, there remain debates in both the authenticity of the Dirac surface states (DSS) and the experimental deviations of band structure from the theoretical band inversion picture. Here we resolve these debates through a comprehensive ARPES investigation. We first observe a persistent DSS independent of $k_z$. Then, by comparing FTS with FeSe which has no band inversion along $Γ$-$Z$, we identify the spectral weight fingerprint of both the presence of the $p_z$ band and the inversion between the $d_{xz}$ and $p_z$ bands. Furthermore, we propose a reconciling band structure under the framework of a tight-binding model preserving crystal symmetry. Our results highlight the significant influence of correlation on modifying the band structure and make a strong case for the existence of topological band structure in this unconventional superconductor.

cond-mat.str-el↗

arXiv2023

Evidence of Pseudogravitational Distortions of the Fermi Surface Geometry in the Antiferromagnetic Metal FeRh

The confluence between high-energy physics and condensed matter has produced groundbreaking results via unexpected connections between the two traditionally disparate areas. In this work, we elucidate additional connectivity between high-energy and condensed matter physics by examining the interplay between spin-orbit interactions and local symmetry-breaking magnetic order in the magnetotransport of thin-film magnetic semimetal FeRh. We show that the change in sign of the normalized longitudinal magnetoresistance observed as a function of increasing in-plane magnetic field results from changes in the Fermi surface morphology. We demonstrate that the geometric distortions in the Fermi surface morphology are more clearly understood via the presence of pseudogravitational fields in the low-energy theory. The pseudogravitational connection provides additional insights into the origins of a ubiquitous phenomenon observed in many common magnetic materials and points to an alternative methodology for understanding phenomena in locally-ordered materials with strong spin-orbit interactions.

cond-mat.mes-hall↗

arXiv2023

Softening of a flat phonon mode in the kagome ScV$_6$Sn$_6$

The long range electronic modulations recently discovered in the geometrically frustrated kagome lattice have opened new avenues to explore the effect of correlations in materials with topological electron flat bands. The observation of the lattice response to the emergent new phases of matter, a soft phonon mode, has remained elusive and the microscopic origin of charge density waves (CDWs) is still unknown. Here, we show, for the first time, a complete melting of the ScV$_ 6$Sn$_ 6$ (166) kagome lattice. The low energy phonon with propagation vector $\frac{1}{3} \frac{1}{3} \frac{1}{2}$ collapses at 98 K, without the emergence of long-range charge order, which sets in with a propagation vector $\frac{1}{3} \frac{1}{3} \frac{1}{3}$. The CDW is driven (but locks at a different vector) by the softening of an overdamped phonon flat plane at k$_z$=$π$. We observe broad phonon anomalies in momentum space, pointing to (1) the existence of approximately flat phonon bands which gain some dispersion due to electron renormalization, and (2) the effects of the momentum dependent electron-phonon interaction in the CDW formation. Ab initio and analytical calculations corroborate the experimental findings to indicate that the weak leading order phonon instability is located at the wave vector $\frac{1}{3} \frac{1}{3} \frac{1}{2}$ of a rather flat collapsed mode. We analytically compute the phonon frequency renormalization from high temperatures to the soft mode, and relate it to a peak in the orbital-resolved susceptibility, obtaining an excellent match with both ab initio and experimental results, and explaining the origin of the approximately flat phonon dispersion. Our data report the first example of the collapse of a softening of a flat phonon plane and promote the 166 compounds of the kagome family as primary candidates to explore correlated flat phonon-topological flat electron physics.

cond-mat.str-el↗

arXiv2022

Catalogue of topological phonon materials

Phonons play a crucial role in many properties of solid state systems, such as thermal and electrical conductivity, neutron scattering and associated effects or superconductivity. Hence, it is expected that topological phonons will also lead to rich and unconventional physics and the search of materials hosting topological phonons becomes a priority in the field. In electronic crystalline materials, a large part of the topological properties of Bloch states can be indicated by their symmetry eigenvalues in reciprocal space. This has been adapted to the high-throughput calculations of topological materials, and more than half of the stoichiometric materials on the databases are found to be topological insulators or semi-metals. Based on the existing phonon materials databases, here we have performed the first catalogue of topological phonon bands for more than ten thousand three-dimensional crystalline materials. Using topological quantum chemistry, we calculate the band representations, compatibility relations, and band topologies of each isolated set of phonon bands for the materials in the phonon databases. We have also calculated the real space invariants for all the topologically trivial bands and classified them as atomic and obstructed atomic bands. In particular, surface phonon modes (dispersion) are calculated on different cleavage planes for all the materials. Remarkably, we select more than one thousand "ideal" non-trivial phonon materials to fascinate the future experimental studies. All the data-sets obtained in the the high-throughput calculations are used to build a Topological Phonon Database.

cond-mat.mtrl-sci↗

arXiv2022

Light-driven topological and magnetic phase transitions in thin-layer antiferromagnets

We theoretically study the effect of low-frequency light pulses in resonance with phonons in the topological and magnetically ordered two septuple-layer (2-SL) MnBi2Te4 (MBT) and MnSb2Te4 (MST). These materials share symmetry properties and an antiferromagnetic ground state in pristine form but present different magnetic exchange interactions. In both materials, shear and breathing Raman phonons can be excited via non-linear interactions with photo-excited infrared phonons using intense laser pulses attainable in current experimental setups. The light-induced transient lattice distortions lead to a change in the sign of the effective interlayer exchange interaction and magnetic order accompanied by a topological band transition. Furthermore, we show that moderate anti-site disorder, typically present in MBT and MST samples, can facilitate such an effect. Therefore, our work establishes 2-SL MBT and MST as candidate platforms to achieve non-equilibrium magneto-topological phase transitions.

cond-mat.mes-hall↗

arXiv2022

Energy density as a probe of band representations in photonic crystals

Topological Quantum Chemistry (TQC) has recently emerged as a instrumental tool to characterize the topological nature of both fermionic and bosonic band structures. TQC is based on the study of band representations and the localization of maximally localized Wannier functions. In this article, we study various two-dimensional photonic crystal structures analyzing their topological character through a combined study of TQC, their Wilson-loop spectra and the electromagnetic energy density. Our study demonstrates that the analysis of the spatial localization of the energy density complements the study of the topological properties in terms of the spectrum of the Wilson-loop operator and TQC.

physics.optics↗

arXiv2021

Cubic Hall viscosity in three-dimensional topological semimetals

The nondissipative (Hall) viscosity is known to play an interesting role in two-dimensional (2D) topological states of matter, in the hydrodynamic regime of correlated materials, and in classical active fluids with broken time-reversal symmetry (TRS). However, generalizations of these effects to 3D have remained elusive. In this work, we address this question by studying the Hall viscoelastic response of 3D crystals. We show that for systems with tetrahedral symmetries, there exist new, intrinsically 3D Hall viscosity coefficients that cannot be obtained via a reduction to a quasi-2D system. To study these coefficients, we specialize to a theoretically and experimentally motivated tight-binding model for a chiral magnetic metal in (magnetic) space group [(M)SG] P2$_1$3 (No. 198.9), a nonpolar group of recent experimental interest that hosts both chiral magnets and topological semimetals (TSMs). Using the Kubo formula for viscosity, we compute two forms of the Hall viscosity, phonon and ``momentum'' (conventional) and show that for the tight-binding model we consider, both forms realize the novel cubic Hall viscosity. We conclude by discussing the implication of our results for transport in 2D magnetic metals and discuss some candidate materials in which these effects may be observed.

cond-mat.mes-hall↗

arXiv2021

Filling-Enforced Obstructed Atomic Insulators

Topological band theory has achieved great success in the high-throughput search for topological band structures both in paramagnetic and magnetic crystal materials. However, a significant proportion of materials are topologically trivial insulators at the Fermi level. In this paper, we show that, remarkably, for a subset of the topologically trivial insulators, knowing only their electron number and the Wyckoff positions of the atoms we can separate them into two groups: the obstructed atomic insulator (OAI) and the atomic insulator (AI). The interesting group, the OAI, have a center of charge not localized on the atoms. Using the theory of topological quantum chemistry, in this work we first derive the necessary and sufficient conditions for a topologically trivial insulator to be a filling enforced obstructed atomic insulator (feOAI) in the 1651 Shubnikov space groups. Remarkably, the filling enforced criteria enable the identification of obstructed atomic bands without knowing the representations of the band structures. Hence, no ab-initio calculations are needed for the filling enforced criteria, although they are needed to obtain the band gaps. With the help of the Topological Quantum Chemistry website, we have performed a high-throughput search for feOAIs and have found that 957 ICSD entries (638 unique materials) are paramagnetic feOAIs, among which 738 (475) materials have an indirect gap. The metallic obstructed surface states of feOAIs are also showcased by several material examples.

cond-mat.mtrl-sci↗

arXiv2020

High-throughput calculations of magnetic topological materials

The discoveries of intrinsically magnetic topological materials, including semimetals with a large anomalous Hall effect and axion insulators, have directed fundamental research in solid-state materials. Topological quantum chemistry has enabled the understanding of and the search for paramagnetic topological materials. Using magnetic topological indices obtained from magnetic topological quantum chemistry (MTQC), here we perform a high-throughput search for magnetic topological materials based on first-principles calculations. We use as our starting point the Magnetic Materials Database on the Bilbao Crystallographic Server, which contains more than 549 magnetic compounds with magnetic structures deduced from neutron-scattering experiments, and identify 130 enforced semimetals (for which the band crossings are implied by symmetry eigenvalues), and topological insulators. For each compound, we perform complete electronic structure calculations, which include complete topological phase diagrams using different values of the Hubbard potential. Using a custom code to find the magnetic co-representations of all bands in all magnetic space groups, we generate data to be fed into the algorithm of MTQC to determine the topology of each magnetic material. Several of these materials display previously unknown topological phases, including symmetry-indicated magnetic semimetals, three-dimensional anomalous Hall insulators and higher-order magnetic semimetals. We analyse topological trends in the materials under varying interactions: 60 per cent of the 130 topological materials have topologies sensitive to interactions, and the others have stable topologies under varying interactions. We provide a materials database for future experimental studies and open-source code for diagnosing topologies of magnetic materials.

cond-mat.mtrl-sci↗

arXiv2020

Phonon-mediated dimensional crossover in bilayer CrI3

In bilayer CrI3, experimental and theoretical studies suggest that the magnetic order is closely related to the layer staking configuration. In this work, we study the effect of dynamical lattice distortions, induced by non-linear phonon coupling, in the magnetic order of the bilayer system. We use density functional theory to determine the phonon properties and group theory to obtain the allowed phonon-phonon interactions. We find that the bilayer structure possesses low-frequency Raman modes that can be non-linearly activated upon the coherent photo-excitation of a suitable infrared phonon mode. This transient lattice modification, in turn, inverts the sign of the interlayer spin interaction for parameters accessible in experiments, indicating a low-frequency light-induced antiferromagnet-to-ferromagnet transition.

cond-mat.mes-hall↗

arXiv2019

An ideal Weyl semimetal induced by magnetic exchange

Weyl semimetals exhibit exceptional quantum electronic transport due to the presence of topologically-protected band crossings called Weyl nodes. The nodes come in pairs with opposite chirality, but their number and location in momentum space is otherwise material specific. Following the initial discoveries there is now a need for better material realizations, ideally comprising a single pair of Weyl nodes located at or very close to the Fermi level and in an energy window free from other overlapping bands. Here we propose the layered intermetallic EuCd$_2$As$_2$ to be such a system. We show that Weyl nodes in EuCd$_2$As$_2$ are magnetically-induced via exchange coupling, emerging when the Eu spins are aligned by a small external magnetic field. The identification of EuCd$_2$As$_2$ as a model magnetic Weyl semimetal, evidenced here by ab initio calculations, photoemission spectroscopy, quantum oscillations and anomalous Hall transport measurements, opens the door to fundamental tests of Weyl physics.

cond-mat.str-el↗

arXiv2019

Multifold nodal points in magnetic materials

We describe the symmetry protected nodal points that can exist in magnetic space groups and show that only 3-, 6-, and 8-fold degeneracies are possible (in addition to the 2- and 4-fold degeneracies that have already been studied.) The 3- and 6-fold degeneracies are derived from "spin-1" Weyl fermions. The 8-fold degeneracies come in different flavors. In particular, we distinguish between 8-fold fermions that realize non-chiral "Rarita-Schwinger fermions" and those that can be described as four degenerate Weyl fermions. We list the (magnetic and non-magnetic) space groups where these exotic fermions can be found. We further show that in several cases, a magnetic translation symmetry pins the Hamiltonian of the multifold fermion to an idealized exactly solvable point that is not achievable in non-magnetic crystals without fine-tuning. Finally, we present known compounds that may host these fermions and methods for systematically finding more candidate materials.

cond-mat.mes-hall↗