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Maia G. Vergniory

Publications and source records attributed to Maia G. Vergniory.

At least 19 recordsLinked to original sources
arXiv2026

Emergent Surface Kondo Flat Band Driven by Competing Interactions in a Topological Ferromagnet

A central goal of modern condensed matter physics is to uncover new quantum states of matter arising from the intertwined effects of strong electron correlations, magnetism, and band topology. Heavy-fermion phases, generated by Kondo interactions, represent one of the most remarkable manifestations of electronic correlations, and topological heavy-fermion states have been identified in several non-magnetic materials. Yet, the consequences of their competition with magnetic order have remained largely unexplored. Here, we reveal a new phenomenon: the spontaneous spatial separation of correlated quantum phases. By showing that magnetism can drive distinct strongly correlated electronic states to coexist in different regions of a single material, our work establishes a previously unknown mechanism for organizing quantum matter and opens a new direction in the study of correlated topological systems. Using \emph{bulk-sensitive} probes, we show that UAsS crystals are, in the bulk, metallic ferromagnets with only moderate correlation-driven band renormalizations. First-principles calculations reveal a topological electronic structure hosting both nodal lines and Weyl points, pointing to a rich underlying topology. Angle-resolved photoemission spectroscopy (ARPES) measurements are consistent with these predictions, resolving the nodal lines and Weyl crossings. In striking contrast, \emph{surface-sensitive} ARPES and scanning tunneling microscopy/spectroscopy (STM/STS) measurements reveal a pronounced flat band pinned at the Fermi level, accompanied by a sharp resonance -- hallmarks of an emergent, strongly correlated Kondo state not captured by first-principles calculations.

cond-mat.str-el↗
arXiv2026

Controlling Intertwined Electronic Orders in FeSe with Exfoliation

Controlling intertwined electronic orders in two-dimensional superconductors offers an effective route to answering fundamental questions and engineering new quantum devices. However, tuning the balance between competing orders typically requires complex chemistry, strain, or interface engineering. Here, we show that a pristine alternative is the dimensional reduction of the unconventional superconductor FeSe. Exfoliation suppresses the bulk electronic nematic response and switches the superconducting symmetry from bulk s-wave to d-wave-dominant. Transport, electron microscopy, and Raman spectroscopy establish the substantial weakening of nematic order in thin flakes. To probe superconductivity, we perform angle-dependent Andreev reflection spectroscopy on pristine crystal edges. As the junction's orientation is rotated, the spectra evolve from zero-energy bound states to coherence peaks. The injection angle, field, and temperature dependence, along with theoretical modeling, confirm that exfoliation switches the superconducting symmetry. Our results suggest a versatile superconducting platform for engineering quantum orders and provide fresh insights into the underlying pairing mechanisms.

cond-mat.supr-con↗
arXiv2026

Altermagnetism from a Cu-Fe Lieb Lattice in FeSe/Cuprate Heterostructures

Realizing altermagnetism in high-$T_c$ cuprate-based systems would provide a direct route for studying spin-split electronic bands in the absence of net magnetization and investigate their interplay with unconventional superconductivity. Here, we propose that FeSe/cuprate heterostructures offer such a platform, where a 45$^\circ$ twist of Cu and Fe layers creates an effective CuFe$_2$ Lieb lattice in which Fe magnetic order and Cu-Fe hybridization through the ligands induces altermagnetic $d$-wave spin splitting. A minimal tight-binding model shows that this mechanism is generic. Furthermore, a substrate-induced inequivalence of the two Se sites in FeSe provides a second route in which altermagnetism originates in the Fe layer and is transferred to the cuprate layer by proximity. Density functional theory calculations for FeSe/Bi$_2$Sr$_2$CuO$_6$ heterostructures confirm the viability of both mechanisms and reveal ways to enhance the spin splitting. These results establish superconducting cuprate/transition metal chalcogenide heterostructures as a promising setting for engineering altermagnetism and studying its coupling to unconventional superconductivity.

cond-mat.str-el↗
arXiv2026

Constructing mode-resolved quantum optical models for emitters in photonic crystals

Recent advances are enabling quantum emitters to interact with photonic crystals, whose electromagnetic modes exhibit complex dispersion relations, spatial mode structure, and polarization textures. However, modeling light-matter behavior in these systems faces a persistent trade-off: electromagnetic approaches based on Maxwell-equation solvers provide realistic vectorial descriptions but are difficult to integrate with quantum many-body and non-perturbative methods, whereas simplified quantum-optical lattice models are tractable but typically rely on scalar and spatially independent light-matter couplings that miss essential features of these structured photonic environments. Here, we introduce a constructive framework to derive quantum-optical lattice descriptions that overcome this trade-off. Combining symmetry-constrained tight-binding constructions with numerically computed photonic band structures and field profiles, our method yields minimal, symmetry-enforced lattice Hamiltonians that reproduce the target photonic dispersion while retaining the mode-resolved (position- and polarization-dependent) structure of the light-matter coupling. We show that these models recover Green's-function-based emitter dynamics in the perturbative regime, while providing access to non-perturbative quantum dynamical simulations beyond emitter-only descriptions. As a proof of principle, we apply the framework to a two-dimensional photonic crystal and show that it captures polarization-dependent directional emission inaccessible to scalar models, while enabling the analysis of non-Markovian light-matter dynamics and entanglement. Our results provide a practical bridge between classical electromagnetic simulation tools and quantum-optical many-body and non-Markovian modeling in photonic crystal settings.

quant-ph↗
arXiv2026

Characterizing Mott Insulators in the Interacting One-Body Picture

The one-body picture underlies our understanding of weakly interacting solids but breaks down in strongly correlated systems. We develop a general framework, based on the single-particle Green's function and the one-body reduced density matrix (1RDM), to characterize correlated electronic phases. Applying it to the Hubbard diamond chain, we combine density matrix renormalization group and cellular dynamical mean-field theory to construct symmetry-resolved effective orbitals and track their evolution across its Mott transitions, while the 1RDM purity provides a scalar indicator of the phase boundaries. These tools offer a general route to extend one-body concepts to correlated materials.

cond-mat.str-el↗
arXiv2026

Quantum geometry and critical temperature enhancement in MgB$_2$ superconductivity

MgB$_2$, a phonon-mediated superconductor with record-high critical temperature $T_c\simeq 39$ K, is revisited to obtain a comprehensive theory of electrons, phonons, and their coupling with minimal ab initio input. We construct compact analytic models for the electronic structure, phonons, and electron-phonon coupling (EPC) of MgB$_2$. We show that strong in-plane B $sp^2$ bonding realizes an obstructed band structure whose natural description is a bond-centered kagome lattice, yielding small quasi-2D $σ$-band Fermi-surface cylinders and pronounced quantum-geometric effects. The phonon spectrum is found to closely track that of a graphene-like boron layer, but the heavy intercalated Mg atoms dominate the three acoustic branches and rigidly lift the boron modes into the optical sector, while the in-plane B-B bond-stretching mode exhibits a pronounced softening along $Γ$-A. By symmetry, this $Γ$-point bond-stretching mode is the only $Γ$ phonon that can couple to the $σ$ Fermi surface, explaining its dominant contribution to the EPC. Upon electron doping toward the doubly degenerate band edge of the $σ$ sheets, we find that a reduced density of states competes with enhanced EPC matrix elements. At light electron doping, ab initio calculations show that the EPC enhancement dominates, leading to an increase in $T_c$ (within the clean doping limit without disorder effects). Using the Gaussian approximation for the EPC tensor, we further show that this enhancement is overwhelmingly quantum geometric in origin, arising from a geometric EPC contribution of the small $σ$ Fermi surface peaked at $Γ$. Overall, our results provide a transparent, symmetry-based account of superconductivity in MgB$_2$ and suggest that quantum-geometric effects can be essential for shaping doping trends in phonon-mediated superconductors.

cond-mat.supr-con↗
arXiv2026

Emergent chirality and enantiomeric selectivity in layered NbOX$_2$ crystals

The spontaneous emergence of chirality in crystalline solids has profound implications for electronic, optical, and topological properties, making the control of chiral phases a central challenge in materials design. Here, we investigate the structural and electronic properties of a new family of layered compounds, $\mathrm{NbOX_2}$, and explore the connection between their achiral $I m m m$ phase and chiral $C 2$. Through first-principles calculations, we identify an intermediate achiral $C 2/m$ phase that bridges the high- and low-symmetry phases within a three-dimensional order parameter space. By analyzing the Born-Oppenheimer energy surfaces, we find that the shallow energy minima of the $C2/m$ phase suggest it may be stabilized either by external factors such as pressure, as demonstrated here, or by ionic quantum or thermal fluctuations and the resulting lattice anharmonicity. Additionally, we show how an external electric field, by breaking the necessary symmetries, biases the system toward a preferred chirality by lifting the energy degeneracy between the two enantiomers. This, combined with the small energy barrier between the enantiomers in the $C 2$ phase, enables handedness control and allows us to propose a mechanism for selective handedness stabilization by leveraging electric fields and pressure or temperature-dependent anharmonic effects. Our findings establish a framework for understanding chirality emergence in layered materials and offer a pathway for designing systems with tunable enantiomeric populations.

cond-mat.mtrl-sci↗
arXiv2026

Engineering topological flat bands in $Γ$-valley moiré systems with Ising-type SOC: twisted 1T-ZrS$_2$ and 1T-SnSe$_2$

Twisted moiré superlattices hosting topological flat bands provide a platform to explore the interplay between topology and correlations. Here we investigate topological band structures in $Γ$-valley moiré systems based on 1T-ZrS$_2$ and 1T-SnSe$_2$. Using large-scale ab initio calculations and continuum modelling, we demonstrate that both materials exhibit an approximate spin-$U(1)$ symmetry and host isolated topological moiré valence bands, including quantum spin Hall and high spin Chern states. By constructing a hierarchy of $Γ$-valley moiré continuum models, we show that isolated moiré bands carry a trivial $C_3$ symmetry indicator when the low-energy physics is described by a single effective orbital and a single layer-hybridized branch, either bonding or antibonding. Topological bands therefore arise from inter-branch and/or inter-orbital coupling. Moreover, we determine interaction-driven phase diagrams using Hartree--Fock and exact diagonalization, finding various phases tunable by twist angle, interaction strength, and displacement field. We identify specific conditions under which fractional Chern insulators are favored. Together with previous work showing that the moiré conduction bands of 1T-ZrS$_2$ and 1T-SnSe$_2$ realize $M$-valley twisting and host quasi-one-dimensional physics, our results establish these systems as ideal platforms for strongly correlated moiré physics and provide a systematic framework for understanding topological band structures in $Γ$-valley moiré materials.

cond-mat.mtrl-sci↗
arXiv2026

Phonon collapse and anharmonic melting of the 3D charge-density wave in kagome metals

The charge-density wave (CDW) mechanism and resulting structure of the AV3Sb5 family of kagome metals has posed a puzzling challenge since their discovery four years ago. In fact, the lack of consensus on the origin and structure of the CDW hinders the understanding of the emerging phenomena. Here, by employing a non-perturbative treatment of anharmonicity from first-principles calculations, we reveal that the charge-density transition in CsV3Sb5 is driven by the large electron-phonon coupling of the material and that the melting of the CDW state is attributed to ionic entropy and lattice anharmonicity. The calculated transition temperature is in very good agreement with experiments, implying that soft mode physics are at the core of the charge-density wave transition. Contrary to the standard assumption associated with a pure kagome lattice, the CDW is essentially three-dimensional as it is triggered by an unstable phonon at the L point. The absence of involvement of phonons at the M point enables us to constrain the resulting symmetries to six possible space groups. The unusually large electron-phonon linewidth of the soft mode explains why inelastic scattering experiments did not observe any softened phonon. We foresee that large anharmonic effects are ubiquitous and could be fundamental to understand the observed phenomena also in other kagome families.

cond-mat.mtrl-sci↗
arXiv2026

Topological phonon analysis of the 2D buckled honeycomb lattice: an application to real materials

By means of group theory, topological quantum chemistry, first-principles and Monte Carlo calculations, we analyze the topology of the 2D buckled honeycomb lattice phonon spectra. Taking the pure crystal structure as an input, we show that eleven distinct phases are possible, five of which necessarily have non-trivial topology according to topological quantum chemistry. Another four of them are also identified as topological using Wilson loops in an analytical model that includes all the symmetry allowed force constants up to third nearest neighbors, making a total of nine topological phases. We then compute the ab initio phonon spectra for the two-dimensional crystals of Si, Ge, P, As and Sb in this structure and construct its phase diagram. Despite the large proportion of topological phases found in the analytical model, all of the crystals lie in a trivial phase. By analyzing the force constants space using Monte Carlo calculations, we elucidate why topological phonon phases are physically difficult to realize in real materials with this crystal structure.

cond-mat.mtrl-sci↗
arXiv2026

Purely anharmonic charge-density wave in the 2D Dirac semimetal SnP

Charge density waves (CDWs) in two-dimensional (2D) materials have been a major focus of research in condensed matter physics for several decades due to their potential for quantum-based technologies. In particular, CDWs can induce a metal-insulator transition by coupling two Dirac fermions, resulting in the emergence of a topological phase. Following this idea, here we explore the behavior of three different CDWs in a new 2D layered material, SnP, using both density functional theory calculations and experimental synthesis to study its stability. The layered structure of its bulk counterpart, Sn4P3, suggests that the structure can be synthesized down to the monolayer by exfoliation or chemical means. However, despite the stability of the bulk, the monolayer shows unstable phonons at Γ, K, and M points of the Brillouin zone, which lead to three possible charge-density-wave phases. All three CDWs lead to metastable insulating phases, with the one driven by the the active phonon in the K point being topologically non-trivial under strain. Strikingly, the ground-state structure is only revealed due to the presence of strong anharmonic effects. This, underscores the importance of studying CDWs beyond the conventional harmonic picture, where the system's ground state can be elucidated solely from the harmonic phonon spectra.

cond-mat.mtrl-sci↗
arXiv2026

Directionally Locked Heteroepitaxy with a Structurally Modulated van der Waals Material

Precise orientation of symmetry-mismatched epilayers on van der Waals (vdW) substrates via heteroepitaxy has commonly been achieved through surface treatment processes to accommodate weak interlayer registry and bonding strength, thereby limiting the range of material combinations for heterostructure design. In this study, we investigate the influence of lattice instabilities in a structurally modulated vdW TaCo2Te2 substrate on the growth and alignment of a symmetry-mismatched bulk CoxTey epilayer using in situ heating in a transmission electron microscope (TEM). We show that a Peierls-like lattice instability occurs in TaCo2Te2 at a transition temperature of ~523 K, which was corroborated by phonon calculations. Post-heat-treated samples reveal a thermally induced surface diffusion process and the dominant lateral growth of the CoxTey epilayer on the TaCo2Te2 vdW layers, as observed in cross-sectional TEM images. Temperature-dependent selected area electron diffraction (SAED) patterns reveal that the quasi-vdW CoxTey/TaCo2Te2 heterointerface acquires directional locking by aligning larger interlayer lattice mismatch along the lattice instability axis of TaCo2Te2, while preserving a strong lattice matching along the orthogonal direction. This heterostructure exhibits precise interlayer registry with one-dimensional lattice incommensuration along the lattice instability axis, resulting from structural distortion to accommodate lattice-mismatch strain. Moreover, the interfacial reconstruction of TaCo2Te2 back to the distorted phase stabilizes the lattice-locking of the quasi-vdW heterointerface at elevated temperatures. These findings encourage the expansion of material diversity for designing and predicting novel multi-dimensional heterostructures by leveraging lattice instabilities to guide epitaxy.

cond-mat.mtrl-sci↗
arXiv2026

Tight-binding and density-functional study of the Raman tensor in two-dimensional massive Dirac fermion systems

Recently, two unusual features were theoretically predicted for the Raman response of out-of-plane phonons in magnetic two-dimensional materials hosting massive Dirac fermions. First, the phase difference between certain Raman tensor elements was found to be quantized to $\pm π/2$, sensitive only to the sign of the Dirac fermion mass. Second, a selection rule was identified in the Raman intensity under circularly polarized light, which generalizes the well-known optical valley selection rule. These predictions were based on a low-energy effective model in the continuum approximation. Here, we test the robustness of those results for more realistic theoretical approaches. First, we calculate the Raman tensor for an electronic tight-binding model on a honeycomb lattice with broken time-reversal and inversion symmetries. Second, we compute the Raman tensor from density-functional theory for a monolayer of ferromagnetic 2H-RuCl$_2$. Both calculations corroborate the analytical results found in the continuum model, thereby theoretically confirming the peculiar behavior of the Raman tensor for two dimensional massive Dirac fermion systems.

cond-mat.mtrl-sci↗
arXiv2026

Quantifying quasiparticle chirality in a chiral topological semimetal

Recently, the projection of the electron's spin on its crystal momentum has been proposed as a metric to quantify electronic chirality of Bloch states in crystals, which is expected to affect a wide range of physical properties, such as magnetoelectric and optical responses. However, a direct experimental quantification of this chirality metric over an entire iso-energy surface has remained elusive. Here, we have used spin- and angle-resolved photoemission spectroscopy to directly probe the electronic chirality by measuring the bulk spin texture of Kramers-Weyl and Weyl cones in RhSi, a chiral topological semimetal with strong spin-orbit coupling (SOC). After quantifying the SOC splitting of Weyl cones, we determine their spin direction along different azimuthal angles to extract energy dependent the deviations (up to ~40°) from perfect parallel spin-momentum locking. From these deviations we define an energy-dependent normalized electron chirality density (NECD), a directly accessible metric of bulk electronic chirality. In RhSi, the NECD decreases from 1 at the Kramers-Weyl point to ~0.8 at ~200 meV below it. Finally, we show that this experimentally grounded NECD provides predictive power for magneto-optical and transport responses of chiral materials, exemplified by the longitudinal Edelstein effect.

cond-mat.mes-hall↗
arXiv2026

A Single-Particle Diagnosis of an Interacting Topological Insulator

Understanding how topology survives in strongly correlated systems remains a central challenge, as most topological diagnostics rely on non-interacting band structures. Here we present a framework to characterize interacting topological phases within an effective single-particle description derived from the single-particle Green's function. Using the Su-Schrieffer-Heeger model with Hatsugai-Kohmoto interactions as an analytically tractable example, we construct the one-body reduced density matrix from the Green's function and use it to define an effective winding number together with quantum volume, a measurement of state geometry. These quantities allow us to distinguish three insulating phases including correlated Mott states directly from single-particle observables. Our results show that interacting topology can be interpreted in terms of the spectral weight distribution of single-particle excitations, providing an intuitive and computationally accessible route to diagnose topological phases in correlated systems. This approach is compatible with modern many-body simulation techniques and opens a pathway toward the identification of interacting topological materials.

cond-mat.str-el↗
arXiv2026

Chiral Weyl-Kondo semimetals and hexagonal heavy fermion systems

Strong correlation, in concert with symmetry and topology, engenders novel gapless phases of matter, though only a tip of the iceberg has been seen. An exemplary framework is provided by Weyl-Kondo semimetals, in which Weyl fermions develop through crystalline symmetry constraints on the emergent low-energy heavy-fermion excitations. This paradigm has opened up new opportunities to explore correlated topologies without a noninteracting counterpart, but fully realizing this potential requires a large base of candidate materials. Here we confront the challenge on both fronts by studying heavy fermion systems with hexagonal space groups. This family contains a large number of chiral nonsymmorphic crystal structures that promote Weyl degeneracies and, in addition, feature geometric frustration in the $f$-electron magnetism. Our calculations for the heavy fermion states identify Weyl-Kondo semimetals with chiral or achiral Weyl nodes in the respective structural classes. We also develop the first search strategy of any kind for the difficult case of strongly correlated materials, which is also suitable for automation, using a combination of materials database, symmetry classification and search for desired experimental properties, and propose as candidate topological heavy fermion systems the chiral CePt$_2$B and achiral Ce$_2$NiGe$_3$ and Ce$_6$Co$_{2-δ}$Si$_3$. Our findings raise the prospect for strongly correlated metallic topology in the unusual setting of exotic quantum magnetism and, moreover, point a way to go beyond serendipity in the search for novel strongly correlated quantum materials.

cond-mat.str-el↗
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↗