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Wang, Yao

Publications and source records attributed to Wang, Yao.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Instability of Nagaoka State and Quantum Phase Transition via Kinetic Frustration Control

We investigate the Nagaoka-Thouless (NT) ferromagnetic instability in the strongly interacting t-t' Hubbard model by continuously breaking particle-hole symmetry on a tunable square-triangular lattice geometry. We use an analytic approach to show that the fully spin-polarized state becomes unstable to a metastable spin-polaron when the kinetic frustration t'/t exceeds a critical, dimension-dependent value. Large-scale density matrix renormalization group (DMRG) simulations reveal a quantum phase transition from the NT ferromagnet to a spiral spin-density wave, which evolves continuously into the Haerter-Shastry antiferromagnet in the large-frustration limit. Remarkably, this transition remains robust at low but finite hole density, making it accessible in cold-atom and moiré Hubbard platforms under strong interactions. A variational analysis further captures the instability mechanism at finite density via frustration-induced magnon band deformation.

FOS: Physical sciences↗
DOE OSTI2024

Chiral spin-liquid-like state in pyrochlore iridate thin films

The pyrochlore iridates have become ideal platforms to unravel fascinating correlated and topological phenomena that stem from the intricate interplay among strong spin-orbit coupling, electronic correlations, lattice with geometric frustration, and itinerancy of the 5d electrons. The all-in-all-out antiferromagnetic state, commonly considered as the magnetic ground state, can be dramatically altered in reduced dimensionality, leading to exotic or hidden quantum states inaccessible in bulk. Here, by means of magnetotransport, resonant elastic and inelastic x-ray scattering experiments, we discover an emergent quantum disordered state in (111) Y 2 Ir 2 O 7 thin films (thickness ≤30 nm) persisting down to 5 K, characterized by dispersionless magnetic excitations. The anomalous Hall effect observed below an onset temperature near 125 K corroborates the presence of chiral short-range spin configurations expressed in non-zero scalar spin chirality, breaking the macroscopic time-reversal symmetry. The origin of this chiral state is ascribed to the restoration of magnetic frustration on the pyrochlore lattice in lower dimensionality, where the competing exchange interactions together with enhanced quantum fluctuations suppress any long-range order and trigger spin-liquid-like behavior with degenerate ground-state manifold.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Virtual node graph neural network for full phonon prediction

Understanding the structure-property relationship is crucial for designing materials with desired properties. The past few years have witnessed remarkable progress in machine-learning methods for this connection. However, substantial challenges remain, including the generalizability of models and prediction of properties with materials-dependent output dimensions. Here we present the virtual node graph neural network to address the challenges. By developing three virtual node approaches, we achieve Γ-phonon spectra and full phonon dispersion prediction from atomic coordinates. We show that, compared with the machine-learning interatomic potentials, our approach achieves orders-of-magnitude-higher efficiency with comparable to better accuracy. This allows us to generate databases for Γ-phonon containing over 146,000 materials and phonon band structures of zeolites. Additionally, our work provides an avenue for rapid and high-quality prediction of phonon band structures enabling materials design with desired phonon properties. The virtual node method also provides a generic method for machine-learning design with a high level of flexibility. In this study, the authors present a virtual node graph neural network to enable the prediction of material properties with variable output dimensions. This method offers fast and accurate predictions of phonon band structures in complex solids.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Magnetic excitations in strained infinite-layer nickelate PrNiO 2 films

Strongly correlated materials respond sensitively to external perturbations such as strain, pressure, and doping. In the recently discovered superconducting infinite-layer nickelates, the superconducting transition temperature can be enhanced via only ~ 1% compressive strain-tuning with the root of such enhancement still being elusive. Using resonant inelastic x-ray scattering (RIXS), we investigate the magnetic excitations in infinite-layer PrNiO 2 thin films grown on two different substrates, namely SrTiO 3 (STO) and (LaAlO 3 ) 0.3 (Sr 2 TaAlO 6 ) 0.7 (LSAT) enforcing different strain on the nickelates films. The magnon bandwidth of PrNiO 2 shows only marginal response to strain-tuning, in sharp contrast to the enhancement of the superconducting transition temperature T c in the doped superconducting samples. These results suggest the bandwidth of spin excitations of the parent compounds is similar under strain while T c in the doped ones is not, and thus provide important empirics for the understanding of superconductivity in infinite-layer nickelates.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Coexistence of Interacting Charge Density Waves in a Layered Semiconductor

Coexisting orders are key features of strongly correlated materials and underlie many intriguing phenomena from unconventional superconductivity to topological orders. Here, we report the coexistence of two interacting charge-density-wave (CDW) orders in EuTe 4 , a layered crystal that has drawn considerable attention owing to its anomalous thermal hysteresis and a semiconducting CDW state despite the absence of perfect FS nesting. By accessing unoccupied conduction bands with time- and angle-resolved photoemission measurements, we find that mono- and bi-layers of Te in the unit cell host different CDWs that are associated with distinct energy gaps. The two gaps display dichotomous evolutions following photoexcitation, where the larger bilayer CDW gap exhibits less renormalization and faster recovery. Surprisingly, the CDW in the Te monolayer displays an additional momentum-dependent gap renormalization that cannot be captured by density-functional theory calculations. This phenomenon is attributed to interlayer interactions between the two CDW orders, which account for the semiconducting nature of the equilibrium state. Finally, our findings not only offer microscopic insights into the correlated ground state of EuTe 4 but also provide a general non-equilibrium approach to understand coexisting, layer-dependent orders in a complex system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Prevailing Charge Order in Overdoped La 2 – x Sr x CuO 4 beyond the Superconducting Dome

The extremely overdoped cuprates are generally considered to be Fermi liquid metals without exotic orders, whereas the underdoped cuprates harbor intertwined states. Contrary to this conventional wisdom, using Cu L 3 -edge and O K-edge resonant x-ray scattering, we reveal a charge order (CO) correlation in overdoped La 2–x⁢ Sr x ⁢CuO 4 (0.35 ≤ x ≤0.6) beyond the superconducting dome. This CO has a periodicity of ~6 lattice units with correlation lengths of ~20 lattice units. It shows similar in-plane momentum and polarization dependence and dispersive excitations as the CO of underdoped cuprates, but its maximum intensity differs along the c direction and persists up to 300 K. This CO correlation cannot be explained by the Fermi surface instability and its origin remains to be understood. Finally, our results suggest that CO is prevailing in the overdoped metallic regime and requires a reassessment of the picture of overdoped cuprates as weakly correlated Fermi liquids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Tunable Van Hove Singularity without Structural Instability in Kagome Metal $CsTi_{3}Bi_{5}$

In kagome metal $CsV_{3}Sb_{5}$, multiple intertwined orders are accompanied by both electronic and structural instabilities. These exotic orders have attracted much recent attention, but their origins remain elusive. The newly discovered $CsTi_{3}Bi_{5}$ is a Ti-based kagome metal to parallel $CsV_{3}Sb_{5}$. Here, in this work, we report angle-resolved photoemission experiments and first-principles calculations on pristine and Cs-doped $CsTi_{3}Bi_{5}$ samples. Our results reveal that the van Hove singularity (vHS) in $CsTi_{3}Bi_{5}$ can be tuned in a large energy range without structural instability, different from that in $CsV_{3}Sb_{5}$. As such, $CsTi_{3}Bi_{5}$ provides a complementary platform to disentangle and investigate the electronic instability with a tunable vHS in kagome metals.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Enhanced superconductivity by near-neighbor attraction in the doped extended Hubbard model

A recent experiment has unveiled an anomalously strong electron-electron attraction in the one-dimensional copper-oxide chain Ba 2–x Sr x CuO 3+δ . While the effect of the near-neighbor electron attraction V in the one-dimensional extended Hubbard chain has been examined recently, its effect in the Hubbard model beyond the one-dimensional chain remains unclear. Here, in this work, we report a density matrix renormalization group study of the extended Hubbard model on long four-leg cylinders on the square lattice. We find that the near-neighbor electron attraction V can notably enhance the long-distance superconducting correlations while simultaneously suppressing the charge-density-wave (CDW) correlations. Specifically, for a modestly strong electron attraction, the superconducting correlations become dominant over the CDW correlations with a Luttinger exponent K sc ~1 and strong divergent superconducting susceptibility. Our results provide a promising way to realize long-range superconductivity in the doped Hubbard model. The relevance of our numerical results to cuprate materials is also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

The spontaneous symmetry breaking in Ta 2 NiSe 5 is structural in nature

The excitonic insulator is an electronically driven phase of matter that emerges upon the spontaneous formation and Bose condensation of excitons. Detecting this exotic order in candidate materials is a subject of paramount importance, as the size of the excitonic gap in the band structure establishes the potential of this collective state for superfluid energy transport. However, the identification of this phase in real solids is hindered by the coexistence of a structural order parameter with the same symmetry as the excitonic order. Only a few materials are currently believed to host a dominant excitonic phase, Ta 2 NiSe 5 being the most promising. Here, we test this scenario by using an ultrashort laser pulse to quench the broken-symmetry phase of this transition metal chalcogenide. Tracking the dynamics of the material’s electronic and crystal structure after light excitation reveals spectroscopic fingerprints that are compatible only with a primary order parameter of phononic nature. We rationalize our findings through state-of-the-art calculations, confirming that the structural order accounts for most of the gap opening. Our results suggest that the spontaneous symmetry breaking in Ta 2 NiSe 5 is mostly of structural character, hampering the possibility to realize quasi-dissipationless energy transport.

Science & Technology - Other Topics↗
DOE OSTI2023

Roadmap on artificial intelligence and big data techniques for superconductivity

This paper presents a roadmap to the application of AI techniques and big data (BD) for different modelling, design, monitoring, manufacturing and operation purposes of different superconducting applications. To help superconductivity researchers, engineers, and manufacturers understand the viability of using AI and BD techniques as future solutions for challenges in superconductivity, a series of short articles are presented to outline some of the potential applications and solutions. These potential futuristic routes and their materials/technologies are considered for a 10–20 yr time-frame.

machine learning, neural network↗