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DOE OSTI2025

Nonresonant Raman Control of Ferroelectric Polarization

Important advances is recently made in the search for materials with complex multi-phase landscapes that host photoinduced metastable collective states with exotic functionalities. In almost all cases so far, the desired phases are accessed by exploiting light–matter interactions via the imaginary part of the dielectric function through above-bandgap or resonant mode excitation. Nonresonant Raman excitation of coherent modes is experimentally observed and proposed for dynamic material control, but the resulting atomic excursion is limited to perturbative levels. Here, in this study, this challenge is overcome by employing nonresonant ultrashort pulses with low photon energies well below the bandgap. Using mid-infrared pulses, ferroelectric reversal is induced in lithium niobate, and the large-amplitude mode displacements are characterized through femtosecond stimulated Raman scattering and second harmonic generation. This approach, validated by first-principle calculations, defines a novel method for synthesizing hidden phases with unique functional properties and manipulating complex energy landscapes at reduced energy consumption and ultrafast speeds.

Shi, Jiaojian [Stanford Univ., CA (United States);↗

DOE OSTI2026

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$\overline{3}$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.

antiferromagnetic semiconductor↗

DOE OSTI2025

Metal–Organic Frameworks at the Edge of Stability: Mediating Node Distortion to Access Metastable Nanoparticle Polymorphs

Metal-organic frameworks (MOFs) are emerging as unconventional precursors for nanoparticle synthesis, with potential to leverage their tunable structures and chemistry to achieve nanomaterials with structures and compositions inaccessible via traditional synthetic routes. Here we use in situ synchrotron X-ray diffraction and pair distribution function (PDF) measurements to investigate how the dynamic structure of MOFs at the edge of stability influences their transformation into different metastable polymorphs. Our study reveals that the local structural features of metal-oxo MOF nodes at elevated temperatures are linked to the resulting nanoparticle structures formed under mild conditions. Focusing on the titanium-based MOF MIL-125, we demonstrate that manipulating the chemical environment to facilitate transformation of the Ti8 node geometry promotes formation of metastable, nanometer-scale TiO2 brookite rather than the more common anatase and rutile TiO2 polymorphs typically produced through MOF pyrolysis at high temperature. These findings highlight the potential to harness the MOF topology and chemical environment to design and control node distortions and enable access to exotic metastable nanoparticle states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Surface Local Impurity Scattering as a Probe for Topological Kondo Insulators

Shortly after the discovery of topological band insulators, topological Kondo insulators (TKIs) is also theoretically predicted. The latter has ignited revival interest in the properties of Kondo insulators. Currently, the feasibility of topological nature in SmB 6 is intensively analyzed by several complementary probes. Here by starting with a minimal-orbital Anderson lattice model, the local electronic structure is explored in a Kondo insulator. It is showed that the two strong topological regimes sandwiching the weak topological regime give rise to a single Dirac cone, which is located near the center or corner of the surface Brillouin zone. It is further found that, when a single impurity is placed on the surface, low-energy resonance states are induced in the weak scattering limit for the strong TKI regimes and the resonance level moves monotonically across the hybridization gap with the strength of impurity scattering potential; while low energy states can only be induced in the unitary scattering limit for the weak TKI regime, where the resonance level moves universally toward the center of the hybridization gap. These impurity-induced low-energy quasiparticles will lead to characteristic signatures in scanning tunneling microscopy/spectroscopy, which has recently found success in probing into exotic properties in heavy fermion systems.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Competing and Anisotropic Exchange Interactions in the Kagome Lattice Ferromagnet Co 3 Sn 2 S 2

The kagome lattice ferromagnet, Co 3 Sn 2 S 2 , serves as template for a host of materials that exhibit exotic topological states, as well as a giant anomalous Hall state—a momentous realization in condensed matter physics. The anisotropic exchange interactions are probed by applying external magnetic fields in various directions along major crystal axes and the magneto-optical response is recorded. When magnetic fields are applied along the a–b plane, long-range magnetism forms and grows with increasing temperature. This counterintuitive behavior does not take place when the magnetic field is applied at a slight angle off the a–b plane. In fact, the opposite effect is observed for this exact configuration, as well as for other fields arrangements. Ab initio theoretical calculations reveal that anisotropic exchange interactions are the underlying mechanism leading to this peculiar behavior. Furthermore, the long-range ferromagnetic order along the c-axis is thought to coexist with an antiferromagnetic, or spin glass, state in the a–b plane, before becoming paramagnetic above the Curie temperature (T c ). These two coexisting magnetic states are thought to compete as the temperature approaches T c , with the antiferromagnetic state gaining strength compared to the ferromagnetic order.

Barua, Arup [University of South Florida, Tampa, F↗

DOE OSTI2025

Emergent Epitaxial Configuration of Pr 3 IrO 7 Domains via YSZ (111) Substrate

The 5d rare Earth iridate is an intriguing material with exhibiting exotic electronic and magnetic phases due to spin-orbit coupled states. Ternary iridium oxides Ln 3 IrO 7 contain an unusual Ir 5+ (5d 4 ) system, which remain a subject of active research. Fabricating epitaxial Ln 3 IrO 7 films is challenging due to substrate compatibility, but it offers a valuable platform to explore electronic and magnetic behaviors under reduced dimensionality and substrate interactions, revealing novel phenomena based on Ir 5+ (5d 4 ). In this regard, this demonstrates that Pr 3 IrO 7 with its highly anisotropic orthorhombic structure can be epitaxially grown on a cubic (111)-oriented yttrium-stabilized ZrO 2 (YSZ) substrate. Pr 3 IrO 7 film exhibits six epitaxial domains, where the (220) and (202) planes aligning epitaxially to YSZ (111) with the threefold symmetry. This diverse domain configuration in Pr 3 IrO 7 film leads to unique magnetic properties, exhibiting spin-glass-like behavior. Pr 3 IrO 7 thin film offers a platform for exploring unconventional magnetic states, and their successful heteroepitaxy on YSZ substrates opens new avenues for discovering novel physical phenomena.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Advances and Challenges of SCAN and r 2 SCAN Density Functionals in Transition‐Metal Compounds

ABSTRACT Transition‐metal compounds (TMCs) with open‐shell d ‐electrons are characterized by a complex interplay of lattice, charge, orbital, and spin degrees of freedom, giving rise to various fascinating applications. Often exhibiting exotic properties, these compounds are commonly classified as correlated systems due to strong inter‐electronic interactions called Hubbard U . This inherent complexity presents significant challenges to Kohn‐Sham density functional theory (KS‐DFT), the most widely used electronic structure method in condensed matter physics and materials science. While KS‐DFT is, in principle, exact for the ground‐state total energy, its exchange‐correlation energy must be approximated in practice. The mean‐field nature of KS implementations, combined with the limitations of current exchange‐correlation density functional approximations, has led to the perception that DFT is inadequate for correlated systems, particularly TMCs. Consequently, a common workaround involves augmenting DFT with an on‐site Hubbard‐like U correction. In recent years, the strongly constrained and appropriately normed (SCAN) density functional, along with its refined variant r 2 SCAN, has achieved remarkable progress in accurately describing the structural, energetic, electronic, magnetic, and vibrational properties of TMCs, challenging the traditional perception of DFT's limitations. This review explores the design principles of SCAN and r 2 SCAN, highlights their key advancements in studying TMCs, explains the mechanisms driving these improvements, and addresses the remaining challenges in this evolving field.

Zhang, Yubo [Minjiang Collaborative Center for The↗

DOE OSTI2025

Search for Higgs boson decays into a pair of pseudoscalar particles in the γγτhadτhad final state using pp collisions at s = 13 TeV with the ATLAS detector

A search for exotic decays of the 125 GeV Higgs boson into a pair of new spin-0 particles, H → aa, where one decays into a photon pair and the other into a τ-lepton pair, is presented. Hadronic decays of the τ-leptons are considered and reconstructed using a dedicated tagger for collimated τ-lepton pairs. The search uses 140 fb−1 of proton-proton collision data at a centre-of-mass energy of s$$ \sqrt{s} $$ = 13 TeV recorded between 2015 and 2018 by the ATLAS experiment at the Large Hadron Collider. The search is performed in the mass range of the a boson between 10 GeV and 60 GeV. No significant excess of events is observed above the Standard Model background expectation. Model-independent upper limits at 95% confidence level are set on the branching ratio of the Higgs boson to the γγττ final state, B$$ \mathcal{B} $$(H → aa → γγττ), ranging from 0.2% to 2%, depending on the a-boson mass hypothesis.

Aad, G↗

DOE OSTI2026

New avenues for |∆ B | = 2 processes beyond neutron-antineutron oscillations

We explore baryon-number-violating (|∆ B | = 2) processes beyond the well-known neutron-antineutron ($n - \bar{n}$) oscillations, focusing on the $Λ - \bar{Λ}$ system. The presence of a strange quark in the Λ baryon introduces a new set of six-quark operators roughly of the form (uds) 2 , which are different from the (udd) 2 operators responsible for oscillations. Using the Standard Model Effective Field Theory (SMEFT), we classify all dimension-9 operators that cause |∆ B | = 2 transitions and study their UV completions mediated by exotic scalar fields with trilinear interactions. We demonstrate that in these models, oscillations can occur at tree level, with $n - \bar{n}$ mixing potentially appearing at higher loop levels. We employ a chiral effective theory to constrain the effective mass mixing δm Λ , deriving bounds from current experimental limits on $n - \bar{n}$ oscillations and dinucleon decays such as pp → K + K + . These bounds indicate that $Λ - \bar{Λ}$ oscillations probe a complementary parameter space, sensitive to baryon-number violation at scales up to 10 2 − 10 3 TeV. We show that the existing indirect bounds make it challenging to provide a competitive bound on δm Λ at BESIII.

Baryon/Lepton Number Violation↗

DOE OSTI2025

Tetraquarks in the Born-Oppenheimer approximation

The conventional loosely bound molecule interpretation of the X(3872) is not compatible with the recent LHCb experimental measurement of the ratio of branching fractions $\mathcal{R}$ = Br(X → ψ′γ)/Br(X → ψγ). We systematically determine the entire tetraquark spectrum for J = 0, 1, 2 and refine the calculation of $\mathcal{R}$ in an improved Born-Oppenheimer description of the X(3872) compact tetraquark. This refinement yields a significantly better agreement with experimental data on $\mathcal{R}$ and on the spectroscopy of the states themselves. Extending the diquark-antidiquark paradigm to encompass tetraquarks that are linear super-positions of open charm singlets and color octets, we discover that these exotic resonances manifest as compact shallow bound states of quarks in color force potentials.

Effective Field Theories of QCD↗

DOE OSTI2025

Charged Higgs search in 2HDM

In this paper, we present a comprehensive study of the collider search limits on the charged Higgses in the four types of Two Higgs Double Models (2HDM). In addition to constraints from flavor physics measurements, we include both the LEP charged Higgs search channels, as well as the LHC search results on the light and heavy charged Higgses. We consider both the conventional charged Higgs search channels of H ± → τν, cs, cb, tb, and the latest search results on the exotic decay channels H ± → AW ± /HW ± . We find that H ± → AW ± /HW ± are complementary to the conventional fermionic channels for m H ± < m t . For heavy H ± , H ± → AW ± /HW ± extend the reach of tan β beyond that of H ± → tb in the Type-L 2HDM. We also present the combined reach of all the neutral and charged Higgs searches.

2HDM↗

DOE OSTI2024

Non-compact gauge groups, tensor fields and Yang-Mills-Einstein amplitudes

Abstract Scattering amplitudes in Yang-Mills-Einstein theories have been investigated mostly for compact gauge groups. While non-compact gauge groups are not physically viable in Yang-Mills theory, non-compact gaugings feature prominently in the supergravity literature, where any choice of perturbative vacuum spontaneously breaks the gauge group to a compact subgroup. In this paper, we formulate double-copy constructions for several five-dimensional$$ \mathcal{N} $$ N = 2 supergravities with non-compact gauge groups. On one side of the double copy, we employ amplitudes from a super-Yang-Mills theory with a massive hypermultiplet. On the other, we use amplitudes from particular non-supersymmetric Yang-Mills-scalar theories with massive fermions, chosen to obey constraints coming from color/kinematics duality. Supergravities with massive self-dual tensors in five dimensions are also considered, showing that tensors are straightforwardly realized as double copies of gauge-theory fermions with suitable choices of signs in the corresponding solutions of the Dirac equation. We present several examples of these constructions, noting in particular the appearance of Heisenberg groups in the supergravity gauge symmetry and, in some cases, the possibility of exotic tensor-vector matter couplings.

Physics↗

DOE OSTI2024

Generalized symmetry in dynamical gravity

We explore generalized symmetry in the context of nonlinear dynamical gravity. Our basic strategy is to transcribe known results from Yang-Mills theory directly to gravity via the tetrad formalism, which recasts general relativity as a gauge theory of the local Lorentz group. By analogy, we deduce that gravity exhibits a one-form symmetry implemented by an operator U α labeled by a center element α of the Lorentz group and associated with a certain area measured in Planck units. The corresponding charged line operator W ρ is the holonomy in a spin representation ρ, which is the gravitational analog of a Wilson loop. The topological linking of U α and W ρ has an elegant physical interpretation from classical gravitation: the former materializes an exotic chiral cosmic string defect whose quantized conical deficit angle is measured by the latter. We verify this claim explicitly in an AdS-Schwarzschild black hole background. Notably, our conclusions imply that the standard model exhibits a new symmetry of nature at scales below the lightest neutrino mass. More generally, the absence of global symmetries in quantum gravity suggests that the gravitational one-form symmetry is either gauged or explicitly broken. The latter mandates the existence of fermions. Finally, we comment on generalizations to magnetic higher-form or higher-group gravitational symmetries.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Improved Statistics for F-theory Standard Models

Much of the analysis of F-theory-based Standard Models boils down to computing cohomologies of line bundles on matter curves. By varying parameters one can degenerate such matter curves to singular ones, typically with many nodes, where the computation is combinatorial and straightforward. The question remains to relate the (a priori possibly smaller) value on the original curve to the singular one. In this work, we introduce some elementary techniques (pruning trees and removing interior edges) for simplifying the resulting nodal curves to a small collection of terminal ones that can be handled directly. When applied to the QSMs, these techniques yield optimal results in the sense that obtaining more precise answers would require currently unavailable information about the QSM geometries. This provides us with an opportunity to enhance the statistical bounds established in earlier research regarding the absence of vector-like exotics on the quark-doublet curve.

Bies, Martin↗

DOE OSTI2025

Antihelium-3 sensitivity for the GRAMS experiment

The Gamma-Ray and AntiMatter Survey (GRAMS) is a next-generation balloon/satellite mission utilizing a Liquid Argon Time Projection Chamber (LArTPC) detector to measure both MeV gamma rays and antinuclei produced by dark matter annihilation or decay. The GRAMS can identify antihelium-3 events based on the measurements of X-rays and charged pions from the decay of the exotic atoms, Time of Flight (TOF), energy deposition, and stopping range. This paper shows the antihelium-3 sensitivity estimation using a GEANT4 Monte Carlo simulation. For the proposed long-duration balloon (LDB) flight program (35 days x 3 flights) and future satellite mission (2-year observation/10-year observation), the sensitivities become 1.47 × 10 −7 [m 2 s sr GeV/n] −1 and 1.55 × 10 −9 [m 2 s sr GeV/n] −1 /3.10 x 10 -10 [m 2 s sr GeV/n] −1 , respectively. The results indicate that GRAMS can extensively investigate various dark matter models through the antihelium-3 measurements.

Antihelium-3↗

DOE OSTI2025

Machine learning enabled discovery of superhard and ultrahard carbon polymorphs

The demand for multifunctional materials has motivated the move from near-equilibrium materials to metastable i.e. out-of-equilibrium phases that can meet several desired target properties. The search for such metastable phases with exotic properties is non-trivial and often serendipitous. Inverse design approaches based on evolutionary search have been powerful tools, but such traditional searches have focused on identifying primarily stable and metastable materials with the lowest enthalpy. The inverse design of materials, with a focus on a desired property such as, for example, hardness is a challenging task because of the expensive computational cost involved in sampling multiple structures. The recent advances in machine learning have brought new powerful AI techniques to the forefront which can potentially revolutionize the inverse design and discovery of materials, especially metastable phases capable of meeting multifunctionality. Here, in this work, we develop and apply an automated reinforcement learning workflow for inverse design that integrates first principles physics and atomistic simulations with machine learning (ML), and high-performance computing to allow rapid exploration of the superhard and ultrahard metastable phases of Carbon. We demonstrate an automatic machine learning based inverse design workflow to map new undiscovered metastable states ranging from near equilibrium to those far-from-equilibrium that satisfy multiple property objectives, specifically bulk moduli, shear moduli and hardness. We create a comprehensive library of carbon stable and metastable phases with varying hardness and subsequently shortlist 10 top performing candidate carbon structures, including two newly reported phases, based on their hardness and characterize their temperature dependent mechanical properties. A neural network model is built using featurization of allotropes of carbon to predict the quasi-harmonic Gibbs free energies. The Gibbs free energies of the top performing phases are analyzed to get an estimate of the experimental synthesizability of these superhard and ultrahard carbon phases. In general, we show using machine learning based inverse design approaches how hitherto inaccessible metastable states can be identified and potentially synthesized to meet the demand for multifunctional materials.

Balasubramanian, Karthik [Univ. of Illinois, Chica↗

DOE OSTI2025

A generalized and adaptable tensor-contraction-based cluster expansion formalism for multicomponent solids

Density functional theory (DFT)-based simulations of materials have first-principles accuracy, but are very computationally expensive. For simulating various properties of multi-component alloys, the cluster expansion (CE) technique has served as the standard workaround to improve computational efficiency. However, the standard CE technique is difficult to extend to exotic and/or low-symmetry lattices, often implemented via iteration over particular cluster types, which must be enumerated per lattice structure. In this work, we introduce the tensor cluster expansion (TCE), implemented in the open-source code tce-lib, which maps correlation functions to mixed tensor contractions, eliminating the need to iterate over cluster types and additionally making the calculation of correlation functions well-suited for massively parallel architectures like GPUs. We show that local interaction energies are an immediate consequence of the TCE formalism, yielding nearly $\mathcal{O}$(1) energy difference calculations. We then use this formalism to fit CE models for the TaW and CoNiCrFeMn systems, and use these models to respectively compute the enthalpy of mixing curve and Cowley short-range order parameters, showing excellent agreement with ground truth data.

Cluster expansion↗

DOE OSTI2024

INSPIRED: Inelastic neutron scattering prediction for instantaneous results and experimental design

Inelastic neutron scattering (INS) has unique advantages in probing how atoms vibrate and how the vibrations propagate and interact. Such dynamic information is crucial in understanding various material properties, from heat capacity, thermal conductivity, phase transitions, and chemical reactions to more exotic quantum behavior. The analysis and interpretation of the INS spectra often start from a model structure of the sample, followed by a series of calculations to obtain the simulated spectra to compare with experiments. The conventional way to perform such calculations usually requires significant time, computing resources, and specialized expertise. Here, we present a new program named INSPIRED (Inelastic Neutron Scattering Prediction for Instantaneous Results and Experimental Design), which enables users to perform rapid INS simulations in several different ways on their personal computers in just a few clicks, with the crystal structure as the only input file. Specifically, the users can choose a pre-trained symmetry-aware neural network (coupled with an autoencoder) to predict the phonon density of states (DOS), 1D S(E) and 2D S(|Q|,E) spectra for any given structure. One can also choose an existing density functional theory (DFT) calculation from a database (containing over 12,000 crystals), and quickly obtain the simulated INS spectra for single crystals and powders. It is also possible to use pre-trained universal machine learning force fields to relax a given crystal structure, calculate the phonon dispersion and DOS, and, subsequently, the INS spectra. All these functions are implemented with a PyQt graphic user interface. Finally, we expect these new tools will benefit broad user communities and significantly improve the efficiency of experiment design, execution, and data analysis for INS.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗