arXiv subjects

Weiwei Xie

Publications and source records attributed to Weiwei Xie.

At least 37 records · Page 2Linked to original sources

arXiv2026

Observation of Iso-Symmetric Structural and Lifshitz Transitions in Quasi-one-dimensional CrNbSe$_5$

Chalcogenides-rich transition metal compounds host a rich landscape of emergent quantum phenomena that are intimately governed by their quasi-one-dimensional chemical-bonding frameworks and their response to external perturbations such as pressure. Here, we report a pressure-induced iso-symmetric structural transition in the quasi-one-dimensional compound CrNbSe$_5$, in which the electronic ground state is controlled not by symmetry breaking but by a continuous reorganization of local bonding interactions. Applied pressure reversibly tunes CrNbSe$_5$ between semiconducting and semimetallic states, enabling access to low- and high-carrier electronic regimes through direct modulation of metal-chalcogen bonding. High-pressure single-crystal X-ray diffraction directly resolves the evolution of Cr-Se and Nb-Se bond distances, coordination polyhedra, and connectivity, revealing a fully reversible semimetal-semiconductor-semimetal transition driven by gradual yet cooperative bond rearrangements within a preserved crystallographic symmetry. In contrast to chemical substitution, which irreversibly alters composition and introduces disorder, pressure acts as a clean, continuous control parameter that reshapes the bonding landscape without disrupting structural symmetry. These results establish CrNbSe$_5$ as a model system for electronically driven phase switching via tunable chemical bonding, highlighting iso-symmetric bond reorganization as a powerful design principle for pressure-controlled electronic and spintronic functionalities.

cond-mat.mtrl-sci↗

arXiv2026

Pressure-Induced Chemical Bonding Effects on Lattice and Magnetic Instabilities in Antiferromagnetic Insulating CaMn$_2$Sb$_2$

Exotic quantum phenomena often emerge near an electronic delocalization transition (EDT) from an antiferromagnetic insulating phase to a strongly correlated metallic state under pressure. We report the pressure-induced structural and magnetic evolution of the antiferromagnetic insulator CaMn$_2$Sb$_2$. Single-crystal X-ray diffraction reveals a first-order phase transition near 5.4 GPa from a trigonal P-3m1 structure to a monoclinic P2$_1$/m phase, accompanied by a ~7% volume collapse. Residual electron density analysis at intermediate pressures reveals charge localization along Mn-Sb chains, signaling electronic instability preceding the structural transition. Bonding analysis indicates anisotropic Mn-Sb orbital reconfiguration under pressure, driving a distorted square-pyramidal geometry. Neutron scattering confirms the transition and identifies a pressure-induced incommensurate magnetic order, distinct from the ambient antiferromagnetic state. In the monoclinic phase, zigzag Mn chains exhibit antiferromagnetic coupling along the ac-plane, enabled by enhanced orbital overlap. These results establish CaMn$_2$Sb$_2$ as a model system for studying the coupling of structural distortion, charge redistribution, and magnetic order in layered Mn pnictides under pressure.

cond-mat.str-el↗

arXiv2026

Pressure-Induced Structural and Magnetic Evolution in Layered Antiferromagnet YbMn$_2$Sb$_2$

Electronic states under pressure exhibit unconventional spin and charge dynamics that provide a powerful route to uncover exotic phases in quantum materials. Here, we present the structural, magnetic, and electronic evolution of YbMn$_2$Sb$_2$ under pressure. Single-crystal X-ray diffraction reveals a pressure-induced structural transition from the space group trigonal $P\bar{3}m1$ to the monoclinic $P2_1$/$m$ phase near 3.5 GPa, which remains stable up to 10 GPa. Magnetization measurements display an anomalously weak net magnetic moment and the absence of Curie-Weiss behavior up to 400 K, suggesting the formation of short-range Mn moment pairs that cancel macroscopically and subsequently evolve into long-range order upon cooling. Temperature-dependent resistivity shows semiconducting behavior with a transition at ~119 K at ambient pressure, while pressure induces a dramatic suppression of resistance and the emergence of metallic-like temperature dependence, stabilized beyond 5 GPa. This pressure-driven semiconductor-metal transition is consistent with our density functional theory calculations, confirming the closing of the band gap under compression. Neutron diffraction under pressure identifies an incommensurate magnetic structure with antiparallel correlations between paired spins. Together, these results demonstrate how pressure-driven structural tuning and competing exchange interactions stabilize unconventional magnetic states in this low-dimensional magnetic semiconductor.

cond-mat.mtrl-sci↗

arXiv2026

Kondo driven suppression of charge density wave in Van der Waals material UTe$_3$

Competing electronic instabilities lie at the heart of emergent phenomena in quantum materials. In low-dimensional metals, Fermi-surface nesting can drive charge density wave (CDW) formation through a Peierls-like mechanism, while in strongly correlated systems, Kondo hybridization reconstructs the electronic structure by entangling localized moments with itinerant electrons. How these two fundamentally different instabilities interact$-$whether they coexist, compete, or mutually exclude each other$-$remains an open question. Here, we present suppression of charge density wave via the Kondo interaction in van der Waals material UTe$_3$. The angle-resolved photoemission spectroscopy (ARPES) data reveals Fermi surface nesting under similar conditions as seen in RETe$_3$ compounds. Despite that, no CDW is found in UTe$_3$ after an extensive search. We demonstrate that strong hybridization between U 5$f$ electrons and Te $p$ states reconstructs the low-energy electronic structure, removes the instability, and preempts CDW formation. Our results reveal a rare example where Kondo hybridization preempts density wave formation, offering a new route to controlling ordering phenomena in correlated 2D materials.

cond-mat.str-el↗

arXiv2026

Transformers are Stateless Differentiable Neural Computers

Differentiable Neural Computers (DNCs) were introduced as recurrent architectures equipped with an addressable external memory supporting differentiable read and write operations. Transformers, in contrast, are nominally feedforward architectures based on multi-head self-attention. In this work we give a formal derivation showing that a causal Transformer layer is exactly a stateless Differentiable Neural Computer (sDNC) where (1) the controller has no recurrent internal state, (2) the external memory is a write-once matrix of value vectors, (3) content-based addressing via keys implements attention, and (4) multi-head attention corresponds to multiple parallel read heads. We further extend this equivalence to cross-attention, showing that encoder-decoder Transformers are precisely sDNCs with distinct read-from and write-to memories. Our results provide a unified memory-centric interpretation of Transformers and contribute to the ongoing effort to place modern large language models in a principled computational framework.

cs.CL↗

arXiv2026

Sharp spectroscopic fingerprints of disorder in an incompressible magnetic state

Disorder significantly impacts the electronic properties of conducting quantum materials by inducing electron localization and thus altering the local density of states and electric transport. In insulating quantum magnetic materials, the effects of disorder are less understood and can drastically impact fluctuating spin states like quantum spin liquids. In the absence of transport tools, disorder is typically characterized using chemical methods or by semi-classical modeling of spin dynamics. This requires high magnetic fields that may not always be accessible. Here, we show that magnetization plateaus -- incompressible states found in many quantum magnets -- provide an exquisite platform to uncover small amounts of disorder, regardless of the origin of the plateau. Using optical magneto-spectroscopy on the Ising-Heisenberg triangular-lattice antiferromagnet K$_2$Co(SeO$_3$)$_2$ exhibiting a 1/3 magnetization plateau, we identify sharp spectroscopic lines, the fine structure of which serves as a hallmark signature of disorder. Through analytical and numerical modeling, we show that these fingerprints not only enable us to quantify minute amounts of disorder but also reveal its nature -- as dilute vacancies. Remarkably, this model explains all details of the thermomagnetic response of our system, including the existence of multiple plateaus. Our findings provide a new approach to identifying disorder in quantum magnets.

cond-mat.mtrl-sci↗

arXiv2026

Frustrated Magnetism in FeGe$_3$O$_4$ with a Chiral Trillium Network

The discovery of new magnetic ground states in geometrically frustrated lattices remains a central challenge in materials science. Here, we report the synthesis, structural characterization, and frustrated magnetic properties of FeGe$_3$O$_4$, a newly identified compound that crystallizes in the noncentrosymmetric cubic space group $P2_13$. In this structure, Fe atoms form an intricate double-trillium lattice with nearest-neighbor Fe--Fe distances of $\sim$4.2~Å, while Ge$^{2+}$ ions mediate magnetic interactions through Fe-Ge-Fe pathways. Field-dependent magnetization at 2~K shows a pronounced nonlinearity, reaching a maximum moment of 2.55(3)~$μ_\mathrm{B}$/Fe$^{2+}$ at 70~kOe without evidence of saturation. Magnetic susceptibility, heat capacity, and neutron scattering collectively reveal the onset of short-range magnetic interactions near 5~K, with no long-range ordering detected down to 0.06~K. Specific heat measurements demonstrate strong frustration: only $\sim$34\% of the expected magnetic entropy is recovered at 2.4~K. Taken together, these results establish FeGe$_3$O$_4$ as a rare example of a geometrically frustrated trillium-lattice magnet, offering a promising platform for exploring exotic quantum magnetic phenomena.

cond-mat.str-el↗

arXiv2025

Mesoscopic Helices of Polar Domains in a Quadruple Perovskite

A significant effort in condensed matter physics is dedicated to the search for exotic arrangements of electric dipoles in crystals. Non-collinear dipolar arrangements mimicking magnetic spin textures, such as polar vortices and skyrmions, have been realized, but others, like helices of dipoles, have remained elusive. While earlier work claimed the presence of a helical dipole modulation in ferroelectric BiCu$_{x}$Mn$_{7-x}$O$_{12}$, our results rule out such a structure, motivating a renewed search for helical textures. Using atomic-resolution imaging, we report a novel form of helical order in which polar domains self-organize into a mesoscopic helical pattern: from domain to domain, polarization rotation follows a consistent handedness. Both right- and left-handed chirality emerging from this helical ordering are observed. This discovery establishes mesoscopic ordering as novel mechanism for inducing helical textures, and hence chirality, in ferroelectric crystals, paralleling the efforts in liquid crystals and supramolecular assemblies.

cond-mat.mes-hall↗

arXiv2025

Strain-tunability of the multipolar Berry curvature in altermagnet MnTe

The anomalous Hall effect describes the generation of a transverse voltage by a longitudinal current even in the absence of an external magnetic field. While typically observed in ferromagnets, it has also been predicted to arise in altermagnets, materials characterized by rotational symmetries that enable broken time reversal symmetry despite compensated collinear magnetic ordering. These symmetries enforce band (anti)crossings that can generate significant contributions to the Berry curvature that drives the anomalous Hall effect. This Berry curvature is predicted to exhibit a characteristic multipolar order, resulting in a symmetry-enforced distribution at or near net compensation which is highly sensitive to perturbations that distort this balance. However, exploring the predicted multipolar Berry curvature of altermagnets and its reversible manipulation remains challenging. Here, we demonstrate evidence for the multipolar nature of the altermagnetic Berry curvature in MnTe by tuning the anomalous Hall effect via uniaxial stress. Upon straining, the magnitude of the anomalous Hall conductivity changes and, at a critical strain of 0.14%, the sign is reversed. Symmetry analysis and density functional theory calculations reveal that this tunability is a direct consequence of the altermagnetic multipolar Berry curvature. Our results provide insight into the role of crystal and magnetic symmetries in the realization of higher-order Berry curvature distributions and their unique tunability.

cond-mat.mtrl-sci↗

arXiv2025

Large Anomalous and Topological Hall Effect and Nernst Effect in a Dirac Kagome Magnet Fe3Ge

The search for kagome magnets with unconventional magnetic and electronic properties has gained significant attention in recent years. We report the magnetic, electronic, and thermoelectric properties of Fe3Ge single crystals, where the Fe atoms form a slightly distorted kagome lattice. Fe3Ge exhibits a large anomalous Hall effect and anomalous Nernst effect. The anomalous transverse thermoelectric conductivity reaches about 4.6 A m^-1 K^-1, exceeding values reported for conventional ferromagnets and most topological ferromagnets. First-principles calculations indicate that these transport responses are primarily governed by intrinsic mechanisms, highlighting the dominant role of Berry curvature arising from massive Dirac gaps in momentum space. In addition, we observe a topological Hall resistivity of about 0.9 microOhm cm and a topological Nernst coefficient of 1.2 microvolt K^-1, which are attributed to the Berry phase associated with field-induced scalar spin chirality. These findings demonstrate the combined influence of Berry phases in both momentum and real space, establishing Fe3Ge as a promising candidate for room-temperature transverse thermoelectric applications.

cond-mat.mtrl-sci↗

arXiv2025

Enhancing Materials Discovery with Valence Constrained Design in Generative Modeling

Diffusion-based deep generative models have emerged as powerful tools for inverse materials design. Yet, many existing approaches overlook essential chemical constraints such as oxidation state balance, which can lead to chemically invalid structures. Here we introduce CrysVCD (Crystal generator with Valence-Constrained Design), a modular framework that integrates chemical rules directly into the generative process. CrysVCD first employs a transformer-based elemental language model to generate valence-balanced compositions, followed by a diffusion model to generate crystal structures. The valence constraint enables orders-of-magnitude more efficient chemical valence checking, compared to pure data-driven approaches with post-screening. When fine-tuned on stability metrics, CrysVCD achieves 85% thermodynamic stability and 68% phonon stability. Moreover, CrysVCD supports conditional generation of functional materials, enabling discovery of candidates such as high thermal conductivity semiconductors and high-$κ$ dielectric compounds. Designed as a general-purpose plugin, CrysVCD can be integrated into diverse generative pipeline to promote chemical validity, offering a reliable, scientifically grounded path for materials discovery.

cond-mat.mtrl-sci↗

arXiv2024

Deep Learning Based Superconductivity: Prediction and Experimental Tests

The discovery of novel superconducting materials is a longstanding challenge in materials science, with a wealth of potential for applications in energy, transportation, and computing. Recent advances in artificial intelligence (AI) have enabled expediting the search for new materials by efficiently utilizing vast materials databases. In this study, we developed an approach based on deep learning (DL) to predict new superconducting materials. We have synthesized a compound derived from our DL network and confirmed its superconducting properties in agreement with our prediction. Our approach is also compared to previous work based on random forests (RFs). In particular, RFs require knowledge of the chemical properties of the compound, while our neural net inputs depend solely on the chemical composition. With the help of hints from our network, we discover a new ternary compound $\textrm{Mo}_{20} \textrm{Re}_{6} \textrm{Si}_{4}$, which becomes superconducting below 5.4 K. We further discuss the existing limitations and challenges associated with using AI to predict and, along with potential future research directions.

cs.LG↗

arXiv2024

Giant Nernst Angle in Self-Intercalated van der Waals Magnet Cr$_{1.25}$Te$_2$

The discovery of two-dimensional van der Waals (vdW) magnetic materials has propelled advancements in technological devices. The Nernst effect, which generates a transverse electric voltage in the presence of a longitudinal thermal gradient, shows great promise for thermoelectric applications. In this work, we report the electronic and thermoelectric transport properties of Cr$_{1.25}$Te$_2$, a layered self-intercalated vdW material which exhibits an antiferromagnetic ordering at TN ~ 191 K followed by a ferromagnetic-like phase transition at TC ~171 K. We observe a prominent topological Hall effect and topological Nernst effect between TC and TN, which is ascribable to non-coplanar spin textures inducing a real-space Berry phase due to competing ferromagnetic and antiferromagnetic interactions. Furthermore, we show that Cr$_{1.25}$Te$_2$ exhibits a substantial anomalous Nernst effect, featuring a giant Nernst angle of ~37% near TC and a maximum Nernst thermoelectric coefficient of 0.52 uV/K. These results surpass those of conventional ferromagnets and other two-dimensional vdW materials, highlighting Cr$_{1.25}$Te$_2$ as a promising candidate for advanced thermoelectric devices based on the Nernst effect.

cond-mat.mtrl-sci↗

arXiv2024

UOTe: Kondo-interacting topological antiferromagnet in a van der Waals lattice

Since the initial discovery of two-dimensional van der Waals (vdW) materials, significant effort has been made to incorporate the three properties of magnetism, band structure topology, and strong electron correlations $-$ to leverage emergent quantum phenomena and expand their potential applications. However, the discovery of a single vdW material that intrinsically hosts all three ingredients has remained an outstanding challenge. Here we report the discovery of a Kondo-interacting topological antiferromagnet in the vdW 5$f$ electron system UOTe. It has a high antiferromagnetic (AFM) transition temperature of 150 K, with a unique AFM configuration that breaks the combined parity and time reversal ($PT$) symmetry in an even number of layers while maintaining zero net magnetic moment. Our angle-resolved photoemission spectroscopy (ARPES) measurements reveal Dirac bands near the Fermi level, which combined with our theoretical calculations demonstrate UOTe as an AFM Dirac semimetal. Within the AFM order, we observed the presence of the Kondo interaction, as evidenced by the emergence of a 5$f$ flat band near the Fermi level below 100 K and hybridization between the Kondo band and the Dirac band. Our density functional theory calculations in its bilayer form predict UOTe as a rare example of a fully-compensated AFM Chern insulator.

cond-mat.str-el↗

arXiv2024

Large Language Model-Guided Prediction Toward Quantum Materials Synthesis

The synthesis of inorganic crystalline materials is essential for modern technology, especially in quantum materials development. However, designing efficient synthesis workflows remains a significant challenge due to the precise experimental conditions and extensive trial and error. Here, we present a framework using large language models (LLMs) to predict synthesis pathways for inorganic materials, including quantum materials. Our framework contains three models: LHS2RHS, predicting products from reactants; RHS2LHS, predicting reactants from products; and TGT2CEQ, generating full chemical equations for target compounds. Fine-tuned on a text-mined synthesis database, our model raises accuracy from under 40% with pretrained models, to under 80% using conventional fine-tuning, and further to around 90% with our proposed generalized Tanimoto similarity, while maintaining robust to additional synthesis steps. Our model further demonstrates comparable performance across materials with varying degrees of quantumness quantified using quantum weight, indicating that LLMs offer a powerful tool to predict balanced chemical equations for quantum materials discovery.

cond-mat.mtrl-sci↗

arXiv2024

Tetragonal BaCoO$_3$: A Co$^{4+}$ Ferromagnetic Mott Insulator with Inverted Spin Crossover

The interplay between crystal electric field splitting of d states and Hund's rule exchange energy in cobalt-based perovskites offers a promising avenue for inducing spin-state transitions. This study reports a new body-centered tetragonal (BCT) phase of BaCoO$_3$ (BCT-BaCoO$_3$), synthesized under high pressure (15 GPa) and high temperature (1200 °C) conditions. BCT-BaCoO$_3$ adopts a double perovskite structure of EuTiO$_3$-type (space group I4/mcm, #140), confirmed by high-resolution scanning transmission electron microscopy. X-ray photoelectron spectroscopy reveals a rare Co$^{4+}$ valence state. Magnetization and X-ray absorption measurements reveal a low-spin to high-spin transition that takes place between 200 and 300 K. While spin crossovers are relatively common among common oxides, the one observed in BCT-BaCoO$_3$ is remarkable in that it proceeds in the opposite direction from conventional spin transitions. BCT-BaCoO$_3$ exhibits a low-spin (S = 1/2) state at high temperatures and transitions to a high-spin (S = 5/2) state at low temperatures. Within the high-spin state, hard ferromagnetic order onsets at T$_C$ = 107 K. Electrical resistivity indicates weak magnetoresistance and insulating behavior. Overall, BCT-BaCoO$_3$ presents an exceptional model for the exploration of spin-state transitions and the study of Co spin states in cobalt-based perovskites.

cond-mat.mtrl-sci↗

arXiv2024

Pressure-Induced Phase Transitions in Bilayer La$_3$Ni$_2$O$_7$

La$_3$Ni$_2$O$_7$ exists in two polymorphs: an unconventional structure with alternating layers of single- and triple-layered nickel-oxygen octahedra, and a classical double-layered Ruddlesden-Popper phase. In this study, we report the growth of single crystals of classical double-layered La$_3$Ni$_2$O$_7$ using the floating zone method. Structural characterization under pressures up to 15.4 GPa reveals a gradual transition from orthorhombic to tetragonal symmetry near 12 GPa. Additionally, we present pressure and field-dependent electrical resistance measurements under pressures as high as 27.4 GPa, from which we construct a phase diagram.

cond-mat.mtrl-sci↗

arXiv2024

Insulator to Metal Transition under High Pressure in FeNb$_3$Se$_{10}$

Non-magnetic FeNb$_3$Se$_{10}$ has been demonstrated to be an insulator at ambient pressure through both theoretical calculations and experimental measurements and it does not host topological surface states. Here we show that on the application of pressure, FeNb$_3$Se$_{10}$ transitions to a metallic state at around 3.0 GPa. With a further increase in pressure, its resistivity becomes independent of both temperature and pressure. Its crystal structure is maintained to at least 4.4 GPa.

cond-mat.str-el↗