arXiv subjects

Martin Gutierrez-Amigo

Publications and source records attributed to Martin Gutierrez-Amigo.

15 recordsLinked to original sources

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

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

Ab-initio superfluid weight and superconducting penetration depth

Machine learning and high-throughput screening approaches to superconductor discovery require physically meaningful descriptors that capture essential physics while remaining computationally tractable. The superfluid weight is an ideal descriptor as it is a prerequisite for superconductivity, determines the magnetic penetration depth and the Berezinskii-Kosterlitz-Thouless transition temperature in two-dimensional materials, may limit the critical temperature in unconventional superconductors through phase coherence, and reveals quantum geometric contributions to supercurrent transport. We develop a computationally efficient framework for calculating the zero-temperature, mean-field superfluid weight for uniform pairing from density functional theory band structures and Bloch wavefunctions. We separately evaluate the conventional contribution from band curvature and the geometric contribution from quantum geometry. To validate the method, we calculate London penetration depths for a few conventional superconductors (Al, Pb, Nb, MgB$_2$, LuRu$_3$B$_2$ and YRu$_3$B$_2$) and find good agreement with experiment after accounting for nonlocal corrections, strong-coupling effects, and sample quality. The conventional contribution dominates by orders of magnitude in these wide-band materials, as expected. This framework provides a foundation for large-scale screening of superconducting candidates and exploring quantum geometric effects in unconventional superconductors.

cond-mat.supr-con↗

arXiv2026

Machine Learning-Guided Discovery of Kagome Superconductors YRu3B2 and LuRu3B2

We report the experimental discovery of bulk superconductivity in two kagome lattice compounds, YRu$_3$B$_2$ and LuRu$_3$B$_2$, which were predicted through machine learning-accelerated high-throughput screening combined with first principles calculations. These materials crystallize in the hexagonal CeCo$_3$B$_2$-type structure with planar kagome networks formed by Ru atoms. We observe superconducting critical temperatures of $T_{c} = 0.81$~K for YRu$_3$B$_2$ and $T_{c} = 0.95$~K for LuRu$_3$B$_2$, confirmed through magnetization and specific heat measurements. Both compounds exhibit nearly 100\% superconducting volume fractions, demonstrating bulk superconductivity. Compared with LaRu$_3$Si$_2$, YRu$_3$B$_2$ and LuRu$_3$B$_2$ show a more dispersive Ru local $d_{x^2-y^2}$ quasi-flat band (and thus a reduced DOS at $E_F$) together with an overall hardening of the phonon spectrum, both of which lower the electron-phonon coupling (EPC) constant $λ$. Meanwhile, the dominant real-space EPC between Ru local $d_{x^2-y^2}$ states and the low-frequency Ru in-plane local $x$ branch remains nearly unchanged, indicating that the reduction of $λ$ originates from the $d_{x^2-y^2}$ DOS reduction and the overall phonon hardening. Superfluid weight calculations show that conventional contributions dominate over quantum geometric effects due to the dispersive nature of bands near the Fermi level. This work demonstrates the effectiveness of integrating machine learning screening, first principles theory, and experimental synthesis for accelerating the discovery of new superconducting materials.

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

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

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↗

arXiv2024

Observation of Chiral Surface State in Superconducting NbGe$_2$

The interplay between topology and superconductivity in quantum materials harbors rich physics ripe for discovery. In this study, we investigate the topological properties and superconductivity of the nonsymmorphic chiral superconductor NbGe$_2$ using high-resolution angle-resolved pho-toemission spectroscopy (ARPES), transport measurements, and ab initio calculations. The ARPES data revealed exotic chiral surface states on the (100) surface originating from the inherent chiral crystal structure. Supporting calculations indicate that NbGe$_2$ likely hosts elusive Weyl fermions in its bulk electronic structure. Furthermore, we uncovered the signatures of van Hove singularities that can enhance many-body interactions. Additionally, transport measurements demonstrated that NbGe$_2$ exhibits superconductivity below 2K. Overall, our comprehensive results provide the first concrete evidence that NbGe$_2$ is a promising platform for investigating the interplay between non-trivial band topology, possible Weyl fermions, van Hove singularities, and superconductivity in chiral quantum materials.

cond-mat.mes-hall↗

arXiv2023

Distinct switching of chiral transport in the kagome metals KV$_3$Sb$_5$ and CsV$_3$Sb$_5$

The kagome metals AV$_3$Sb$_5$ (A=K,Rb,Cs) present an ideal sandbox to study the interrelation between multiple coexisting correlated phases such as charge order and superconductivity. So far, no consensus on the microscopic nature of these states has been reached as the proposals struggle to explain all their exotic physical properties. Among these, field-switchable electric magneto-chiral anisotropy (eMChA) in CsV$_3$Sb$_5$ provides intriguing evidence for a rewindable electronic chirality, yet the other family members have not been likewise investigated. Here, we present a comparative study of magneto-chiral transport between CsV$_3$Sb$_5$ and KV$_3$Sb$_5$. Despite their similar electronic structure, KV$_3$Sb$_5$ displays negligible eMChA, if any, and with no field switchability. This is in stark contrast to the non-saturating eMChA in CsV$_3$Sb$_5$ even in high fields up to 35 T. In light of their similar band structures, the stark difference in eMChA suggests its origin in the correlated states. Clearly, the V kagome nets alone are not sufficient to describe the physics and the interactions with their environment are crucial in determining the nature of their low-temperature state.

cond-mat.str-el↗

arXiv2023

Correlated order at the tipping point in the kagome metal CsV$_3$Sb$_5$

Spontaneously broken symmetries are at the heart of many phenomena of quantum matter and physics more generally. However, determining the exact symmetries broken can be challenging due to imperfections such as strain, in particular when multiple electronic orders form complex interactions. This is exemplified by charge order in some kagome systems, which are speculated to show nematicity and flux order from orbital currents. We fabricated highly symmetric samples of a member of this family, CsV$_3$Sb$_5$, and measured their transport properties. We find the absence of measurable anisotropy at any temperature in the unperturbed material, however, a striking in-plane transport anisotropy appears when either weak magnetic fields or strains are present. A symmetry analysis indicates that a perpendicular magnetic field can indeed lead to in-plane anisotropy by inducing a flux order coexisting with more conventional bond order. Our results provide a unifying picture for the controversial charge order in kagome metals and highlight the need for microscopic materials control in the identification of broken symmetries.

cond-mat.str-el↗

arXiv2022

Switchable chiral transport in charge-ordered Kagome metal CsV$_3$Sb$_5$

When electric conductors differ from their mirror image, unusual chiral transport coefficients appear that are forbidden in achiral metals, such as a non-linear electric response known as electronic magneto-chiral anisotropy (eMChA). While chiral transport signatures are by symmetry allowed in many conductors without a center of inversion, it reaches appreciable levels only in rare cases when an exceptionally strong chiral coupling to the itinerant electrons is present. So far, observations of chiral transport have been limited to materials in which the atomic positions strongly break mirror symmetries. Here, we report chiral transport in the centro-symmetric layered Kagome metal CsV$_3$Sb$_5$, observed via second harmonic generation under in-plane magnetic field. The eMChA signal becomes significant only at temperatures below $T'\sim$ 35 K, deep within the charge-ordered state of CsV$_3$Sb$_5$ ($T_{\mathrm{CDW}}\sim$ 94 K). This temperature dependence reveals a direct correspondence between electronic chirality, unidirectional charge order, and spontaneous time-reversal-symmetry breaking due to putative orbital loop currents. We show that the chirality is set by the out-of-plane field component and that a transition from left- to right-handed transport can be induced by changing the field sign. CsV$_3$Sb$_5$ is the first material in which strong chiral transport can be controlled and switched by small magnetic-field changes, in stark contrast to structurally chiral materials -- a prerequisite for their applications in chiral electronics.

cond-mat.str-el↗

arXiv2022

3D Fermi surfaces from charge order in layered CsV$_3$Sb$_5$

The cascade of electronic phases in CsV$_3$Sb$_5$ raises the prospect to disentangle their mutual interactions in a clean, strongly interacting Kagome lattice. When the Kagome planes are stacked into a crystal, its electronic dimensionality encodes how much of the Kagome physics and its topological aspects survive. The layered structure of CsV$_3$Sb$_5$ reflects in Brillouin-zone-sized quasi-2D Fermi surfaces and a significant transport anisotropy. Yet here we demonstrate that CsV$_3$Sb$_5$ is a three-dimensional metal within the charge-density-wave (CDW) state. Small 3D pockets play a crucial role in its low-temperature magneto- and quantum transport. Their emergence at $T_{CDW}\sim 93$ K results in an anomalous sudden increase of the in-plane magnetoresistance by 4 orders of magnitude. The presence of these 3D pockets is further confirmed by quantum oscillations under in-plane magnetic fields - demonstrating their closed nature. These results emphasize the impact of interlayer coupling on the Kagome physics in 3D materials.

cond-mat.str-el↗

arXiv2022

Transport and optical properties of the chiral semiconductor Ag3AuSe2

Previous band structure calculations predicted Ag3AuSe2 to be a semiconductor with a band gap of approximately 1 eV. Here, we report single crystal growth of Ag3AuSe2 and its transport and optical properties. Single crystals of Ag3AuSe2 were synthesized by slow-cooling from the melt, and grain sizes were confirmed to be greater than 2 mm using electron backscatter diffraction. Optical and transport measurements reveal that Ag3AuSe2 is a highly resistive semiconductor with a band gap of and activation energy around 0.3 eV. Our first-principles calculations show that the experimentally-determined band gap lies between the predicted band gaps from GGA and hybrid functionals. We predict band inversion to be possible by applying tensile strain. The sensitivity of the gap to Ag/Au ordering, chemical substitution, and heat treatment merit further investigation.

cond-mat.mtrl-sci↗