arXiv subjects

Maia G. Vergniory

Publications and source records attributed to Maia G. Vergniory.

At least 37 records · Page 2Linked to original sources

arXiv2026

Fermi surface and topology of multiband superconductor BeAu

The chiral material BeAu was recently identified as a multiband type-I superconductor with a critical temperature of 3.2 K. As a member of the B20 crystal family (space group $P2_13$), its band structure hosts multifold fermions at high-symmetry points, unpaired Weyl points and even nodal surfaces. This renders BeAu an appealing system to investigate the interplay between superconductivity and topology. Here we present a comprehensive first-principles analysis of BeAu's electronic structure focusing on its Fermi surface's topology and the implications for superconductivity. Together with the presence of four- and six-fold fermions at high-symmetry points, we identify several additional isolated Weyl points near the Fermi level. We also determine the associated topological edge states -- the surface Fermi arcs. Computing the Chern number associated to different Fermi surface sheets, we show that BeAu harbors a $ν= 4$ topological superconducting phase in the presence of $s$-wave pairing of alternating sign ($s_\pm$ pairing). Notably, we also identify a Fermi surface with a Chern number of +6; the highest value reported to date. Finally, our analysis reveals strong inhomogeneity in the orbital character of electronic states at the Fermi level, suggesting a link to the observed multigap superconductivity.

cond-mat.supr-con↗

arXiv2026

Non-collinear Altermagnetic Phases in the Mott Insulator NiS$_2$

Altermagnets (A$\ell$Ms) constitute a novel family of magnetic materials characterized by the absence of net magnetization and the presence of spin-polarized band structures. Whereas A$\ell$M phases were initially proposed in collinear structures, the recently discovered noncollinear chiral A$\ell$Ms stand out for their distinct hedgehog spin texture and multifunctionality in spintronics. In this work, we deepen the characterization of these systems by constructing a Landau theory for noncollinear achiral A$\ell$Ms. Furthermore, we demonstrate that the achiral symmetry of the crystal is reflected in the spin texture in reciprocal space, which presents only spatial-even multipoles. These multipoles, distinguished from those in collinear A$\ell$Ms via the high-order secondary order parameters, can couple to many phenomena such as the spin Hall effect and piezomagnetic effect. To exemplify our theory, we study the noncollinear achiral magnet NiS$_2$ within the framework of altermagnetism, showcasing both spin Hall and piezomagnetic effects in a prototypical correlated Mott insulator that provides an ideal platform to explore the interplay between strong electronic correlations, crystal symmetry, and altermagnetic spin textures. Interestingly, altermagnetism emerges in two magnetic ordered phases of NiS$_2$ upon lowering the temperature. The non-collinearity strengthens the robustness of A$\ell$M order, as the anti-ferromagnetism induced by the strong correlations will not impose effective time-reversal symmetry as in the collinear case. Our results suggest non-collinear achiral A$\ell$Ms as a promising platform for spintronics applications due to the potential to achieve various spin textures with different magnetic orders.

cond-mat.mtrl-sci↗

arXiv2026

Building blocks of topological band theory for photonic crystals

We derive a framework for classifying topological bands in three-dimensional photonic band structures, where the zero frequency polarization singularity implied by Maxwell's equations complicates the direct application of existing symmetry-based approaches. Building on recent advances in the regularization of photonic bands, we use the recently introduced concept of stable real-space invariants (SRSIs) to show how photonic band structures can be unambiguously characterized in terms of equivalence classes of band representations. We classify topologically trivial photonic bands using SRSIs, treating them as the fundamental building blocks of 3D photonic band structures. This means that if certain bands cannot be constructed from these building blocks, they are necessarily topological. Furthermore, we distinguish between photonic and electronic band structures by analyzing which SRSI values are allowed in systems with and without polarization singularity. We also explore the impact of the polarization singularity on the behavior of Wilson loops, providing new insights into the topological classification of 3D photonic systems.

physics.optics↗

arXiv2025

Flat band driven itinerant magnetism in the Co-pnictides CaCo$_2$As$_2$ and LaCo$_2$P$_2$

Flat bands can induce strong electron correlation effects that help stabilize both magnetic and superconducting states. Here, we carry out angle-resolved photoemission spectroscopy and density functional theory calculations to study the electronic structure of the Co-pnictides CaCo$_2$As$_2$ and LaCo$_2$P$_2$. We find that, while the $k_z$ Fermi topology of ferromagnetic LaCo$_2$P$_2$ is markedly 2-dimensional, antiferromagnetic CaCo$_2$As$_2$ develops a 3D Fermi surface described by a $zig-zag$-like band dispersion perpendicular to the Co-As plane. Furthermore, the magnetism is driven by the electronic correlations of the flat bands with $d_{xy}$ and $d_{z^2}$ orbital character at the Fermi level. Our results link the electronic dimensionality and the magnetic order, and emphasize the critical role of the As-As and P-P bond strength along the $c$-direction to understand the electronic band structure and the rich phase diagram of transition metal pnictides.

cond-mat.str-el↗

arXiv2025

Soft Mode Origin of Charge Ordering in Superconducting Kagome CsV$_3$Sb$_5$

Charge-density-wave (CDW) order and superconductivity coexist in the kagome metals AV$_3$Sb$_5$ (A=K, Cs, Rb), raising fundamental questions about the mechanisms driving their intertwined phases. Here we combine high-resolution inelastic X-ray scattering with first-principles calculations to uncover the origin of CDW formation in CsV$_3$Sb$_5$. Guided by structure factor analysis, we identify a soft phonon mode along the reciprocal M-L direction, with the strongest effect at the L point, where the elastic scattering intensity also grows most rapidly upon cooling. First-principles calculations incorporating lattice anharmonicity and electron-phonon coupling reproduce these observations and establish a soft-mode instability at the L point as the driving mechanism of CDW formation. Despite the weakly first-order character of the transition, our results unambiguously demonstrate that the CDW in CsV$_3$Sb$_5$ originates from a softened phonon, clarifying its microscopic origin and highlighting the central role of lattice dynamics in kagome metals.

cond-mat.supr-con↗

arXiv2025

Photostriction-Driven Phase Transition in Layered Chiral NbOX$_2$ Crystals: Electrical-Field-Controlled Enantiomer Selectivity

Chiral crystals offer an unique platform for controlling structural handedness through external stimuli. However, the ability to select between structural enantiomers remains challenging, both theoretically and experimentally. In this work, we demonstrate a two-step pathway for enantiomer selectivity in layered chiral NbOX$_2$ (X = Cl, Br, I) crystals based on photostriction-driven phase transitions. Ab-initio simulations reveal that optical excitation is capable of inducing a structural phase transition in NbOX$_2$ from the monoclinic ($C2$) ground state to the higher-symmetry ($C2/m$) structure. In the resulting transient high-symmetry state, an applied electric field breaks the residual inversion-symmetry degeneracy, selectively stabilizing one enantiomeric final state configuration over the other. Our results establish a combined optical-electrical control scheme for chiral materials, enabling reversible and non-contact enantiomer selection with potential applications in ultrafast switching, optoelectronics, and chiral information storage.

cond-mat.mtrl-sci↗

arXiv2025

Light-induced pseudo-magnetic fields in three-dimensional topological semimetals

In this work, we show that suitably designed spatially varying linearly polarized light provides a versatile route to generate and control pseudo-magnetic fields in Weyl semimetals through Floquet engineering. Within a high-frequency expansion, we derive an effective axial gauge potential $\mathbf{A}_5(\mathbf{r})$ whose curl gives the pseudo-magnetic field $\mathbf{B}_5(\mathbf{r})$. By mapping the light profile to $\mathbf{A}_5(\mathbf{r})$, we establish design principles for pseudo-magnetic field textures that mimic strain-induced gauge fields while offering key advantages like dynamic control, full reversibility, spatial selectivity, and absence of material deformation. We compare the Landau-level spectra produced by uniform real and pseudo-magnetic fields and also analyze both their linear optical conductivity and the second-order dc responses. Our results enable real-time manipulation of pseudo-magnetic fields and predict clear experimental signatures for optically engineered gauge fields in topological semimetals.

cond-mat.mes-hall↗

arXiv2025

Symmetry-broken ground state and phonon mediated superconductivity in Kagome CsV$_3$Sb$_5$

The newly discovered family of non-magnetic Kagome metals AV$_3$Sb$_5$ (A=K,Rb,Cs) provides a unique platform for exploring the interplay between charge density wave (CDW) order, superconductivity, non-trivial topology, and spontaneous time-reversal symmetry breaking. Although characterizing the CDW phase is essential for understanding and modeling these exotic phenomena, its nature remains unresolved. In this work, we employ first-principles free-energy calculations, accounting for both ionic kinetic energy and anharmonic effects, to resolve the atomistic phase diagram of CsV$_3$Sb$_5$ and its charge ordering structure. Our results uncover that the CDW ground state is formed by reconstructed vanadium Kagome layers in a triangular hexagonal pattern, featuring energetically degenerate different stacking orders. This accounts for the various out-of-plane modulations observed experimentally and supports the coexistence of multiple domains. The discovered symmetry-broken ground state is consistent with the absence of any electronic anisotropy in transport experiments. By combining anharmonic phonons with the calculation of electron-phonon matrix elements, we predict a superconducting critical temperature for the CDW phase in agreement with experiments, showing that superconductivity is phonon mediated. These findings not only resolve a long-standing structural puzzle, but also clarify the impact of the CDW in superconductivity, highlighting its fundamental importance in shaping the low-temperature quantum phase diagram of Kagome metals.

cond-mat.mtrl-sci↗

arXiv2025

Symmetry-breaking-induced topology in FeSe

FeSe has been one of the most intensively studied iron-based superconductors over the past two decades, exhibiting a wide range of phenomena such as unconventional superconductivity, nematic order, magnetism, orbital-selective correlations, and structural phase transitions. While topologically non-trivial phases have been identified in certain cases -- such as Te-doped FeSe and monolayer FeSe -- topology in bulk FeSe has largely remained unexplored. In this work, we propose a new route to realize topological phases directly in bulk FeSe. We demonstrate that breaking the tetragonal $C_4$ rotational symmetry, thereby lowering the crystal symmetry, can drive FeSe into a strong topological insulating phase. To support this, we perform density functional theory calculations and analyze the band structure using Topological Quantum Chemistry and symmetry-based indicators. Our results show that both uniaxial strain and temperature-induced structural changes lead to non-trivial band topology. Moreover, incorporating electronic correlations through dynamical mean field theory reveals that the topological characteristics near the Fermi level remain robust, as the relevant bands experience only moderate renormalization. These findings highlight strain as a promising mechanism to induce topological phases in FeSe

cond-mat.mtrl-sci↗

arXiv2025

Emergent Interacting Phases in the Strong Coupling Limit of Twisted M-Valley Moiré Systems: Application to SnSe${}_2$

We construct an interacting Wannier model for both AA-stacked and AB-stacked twisted SnSe2, revealing a rich landscape of correlated quantum phases. For the AA-stacked case, the system is effectively described by a three-orbital triangular lattice model, where each orbital corresponds to a valley and exhibits an approximate one-dimensional hopping structure due to a new momentum-space non-symmorphic symmetry. By exploring the interacting phase diagram using a combination of theoretical methods, including Hartree-Fock mean-field theory and exact solutions of the spin model in certain limits, we identify several exotic quantum phases. These include a dimerized phase with finite residual entropy, valence bond solids, and quantum paramagnetism. In the AB-stacked case, the system realizes an interacting kagome lattice model, where the Wannier orbitals associated with the three valleys form three sublattices. In the strong coupling regime, we use cluster mean-field methods to demonstrate the emergence of a classical spin liquid phase due to the frustrated lattice structure. The high tunability of the moiré system, which allows control over both the filling and interaction strength (via twist angle), renders twisted SnSe2 a versatile platform for realizing a wide range of exotic correlated quantum phases.

cond-mat.str-el↗

arXiv2025

Simphony: A full tight-binding package for lattice vibrations and topological phonon analysis

Simphony is an open-source software package designed for the topological analysis of lattice vibrations based on Wannier tight-binding models. Its primary function is to classify the topology of novel materials by computing bulk and slab phonon band structures, extracting phonon surface spectra, and providing analysis tools such as Wilson loop calculations and Weyl node detection. The workflow is analogous to that of established electronic topology codes like Wannier90 and WannierTools. It also incorporates long-range polar interactions during the wannierization process, making Simphony one of the first tools capable of diagnosing topology in polar insulators.

cond-mat.mtrl-sci↗

arXiv2025

Layer-selective Cooper pairing in an alternately stacked transition metal dichalcogenide

Multigap superconductivity emerges when superconducting gaps form on distinct Fermi surfaces. Arising from locally overlapping atomic orbitals, multiple superconducting bands introduce a new internal degree of freedom in the material that, however, escapes external control due to their coexistence in real space in the known multigap superconductors. Here, we show that the layered superconductor 4Hb-TaSSe - composed of alternating trigonal (H) and octahedral (T) polymorph layers - is a multigap superconductor, featuring two weakly coupled superconducting condensates with distinct properties, spatially separated in alternating layers. Using high-resolution quasiparticle tunneling and Andreev reflection spectroscopy in the two polymorph layers, we identify two superconducting gaps that vary in size and internal structure. The intrinsic Cooper pairing in each polymorph is corroborated by the temperatures and magnetic fields at which the gaps open up, which differ in each polymorph layer and show opposing resilience to these parameters. This behavior enables selective external actuation upon the condensates. Our theoretical model based on ab-initio calculations reproduces key features of the observed superconducting gaps in the presence of finite interlayer hybridization and explains the unusually high critical field observed in the T-layer. Our results establish TMD polymorphs as platforms for engineering tunable multigap superconductors, offering new opportunities in layered superconducting device architectures.

cond-mat.supr-con↗

arXiv2025

Transversality-Enforced Tight-Binding Models for 3D Photonic Crystals aided by Topological Quantum Chemistry

Tight-binding models can accurately replicate the band structure and topology of crystalline systems. They have been widely used in solid-state physics due to their versatility and low computational cost. It is straightforward to build an accurate tight-binding model of any crystalline system using the crystal's maximally localized Wannier functions as a basis. Unfortunately, in 3D photonic crystals, the transversality condition of Maxwell's equations precludes the construction of a basis of maximally localized Wannier functions via usual techniques. As a result, building reliable tight-binding models of 3D photonic crystals has not been straightforward up to now. In this work, we show how to overcome this problem using topological quantum chemistry, allowing us to express the band structure of the photonic crystal as a difference of band representations. This can be achieved by introducing a set of auxiliary modes, as recently proposed in Christensen et al., Phys. Rev. X 12, 021066 (2022), which regularizes the Gamma-point obstruction arising from the transversality constraint of Maxwell's equations. The decomposition into elementary band representations allows us to isolate a set of pseudo-orbitals that permit us to construct an accurate transversality-enforced tight-binding model that matches the dispersion, symmetry content, and topology of the 3D photonic crystal under study. Moreover, we show how to introduce the effects of a gyrotropic bias in the framework, modeled via non-minimal coupling to a static magnetic field. Our work provides the first systematic method to analytically model the photonic bands of the lowest transverse modes over the entire Brillouin zone via a transversality-enforced tight-binding model.

physics.optics↗

arXiv2025

Emergent heavy-fermion physics in a new family of topological insulators RAsS (R = Y, La, and Sm)

Realizing topological phases in strongly correlated materials has become a major impetus in condensed matter physics. Although many compounds are now classified as topological insulators, $f$-electron systems (with their strong electron correlations) provide an especially fertile platform for emergent heavy-fermion phenomena driven by the interplay of topology and many-body effects. In this study, we examine the crystalline topology of a new RAsS series (R = Y, La, Sm), revealing a structural variant from previous reports. We demonstrate that YAsS and SmAsS host hourglass fermions protected by glide symmetry. SmAsS notably exhibits a strong effective-mass enhancement, placing it alongside SmB${}_6$ and YbB${}_{12}$ as a material that couples topological surface states with emergent Kondo physics, yet distinguished by its crystalline symmetry constraints and $f$-$p$ orbital hybridization. To capture these features, we construct a minimal model incorporating $f$-electron degrees of freedom, which reproduces the observed topological properties and predicts that the surface states survive in the correlated regime, albeit shifted in energy. Our work thus introduces a new family of correlated topological materials and forecasts the robustness of their surface states under Kondo correlations.

cond-mat.mtrl-sci↗

arXiv2025

Long-range electron coherence in Kagome metals

The wave-like nature of electrons lies at the core of quantum mechanics, distinguishing them from classical particles. Landmark experiments have revealed phase coherence of mobile electrons within solids, such as Aharonov-Bohm interference in mesoscopic rings. However, this coherence is typically limited by numerous environmental interactions. Controlling and ideally mitigating such decoherence remains a central challenge in condensed matter physics. Here, we report magnetoresistance oscillations in mesoscopic pillars of the Kagome metal CsV$_3$Sb$_5$ for fields applied parallel to the Kagome planes. Their periodicity is independent of materials parameters, simply given by the number of flux quanta $h/e$ threading between adjacent Kagome layers akin to an atomic-scale Aharonov-Bohm interferometer. Intriguingly they occur under conditions not favorable for typical interference in solids, at temperatures above 20 K and in micrometer-scale devices well exceeding the single-particle mean free path. Further, the oscillations exhibit non-analytic field-angle dependence and scale consistently with a broad range of key electronic responses in CsV$_3$Sb$_5$, pointing to a cooperative mechanism that establishes intrinsic coherence. Our findings provide new insights into the debated origin of correlated order in CsV$_3$Sb$_5$ and establish Kagome metals as a promising platform for interaction-stabilized long-range electron coherence - crucial for both fundamental studies and technological advancements in quantum interference in metallic systems.

cond-mat.str-el↗

arXiv2025

One-dimensional conduction channels in the correlated Mott NiS2 arising from obstructed Wannier charges

NiS2, a compound characterized by its pyrite structure, uniquely bridges the realms of strong correlation physics and topology. While bulk NiS2 is known to be a Mott or charge-transfer insulator, its surface displays anomalous metallic behavior and finite conductivity. Using high-resolution neutron scattering data and symmetry analysis, we propose a refined description of NiS2's magnetic phases by introducing a novel model for its ground state. Combined with high-resolution scanning tunneling microscopy and spectroscopy (STM/STS), we unveil the presence of edge states in both Ni- and S-terminated surfaces, which exhibit remarkable resilience to external magnetic fields. Although both types of edge states exhibit similar properties, only the edge states at the Ni termination populate the vicinity of the Fermi level and, therefore contribute to the surface conductivity. Utilizing ab initio methods combined with a topological quantum chemistry analysis, we attribute these edge states to obstructed atomic charges originating from bulk topology. Overall, this work not only deepens our understanding of NiS2 but also lays a robust experimental and theoretical foundation for further exploration of the interplay between one-dimensional step-edge states and the Wannier obstruction in correlated materials.

cond-mat.str-el↗

arXiv2025

Exploring non-collinear magnetic ground states in tetragonal Mn$_2$-based Heusler compounds

Heusler compounds constitute a large family of intermetallic materials notable for their wide variety of properties such as magnetism, multi-ferroicity, nontrivial band topology, superconductivity and so on. Among their magnetic properties one finds a tremendous variety of states from simple ferromagnetism to skyrmion crystals. In most Mn$_2$-based Heuslers the magnetism is typically collinear. An exception is Mn$_2$RhSn in which an unusual ground state with magnetic canting and a temperature-induced spin re-orientation into the collinear ferrimagnetic phase has been reported from experiments. In this work, we employ first-principles calculations and mean field theory to provide a simple account of the unusual phase diagram in this magnet. We also highlight Weyl points in the computed band structure of \mrs\ and the resulting Fermi arcs.

cond-mat.mtrl-sci↗

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↗