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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Time-domain study of coupled collective excitations in quantum materials

Quantum materials hold immense promises for future applications due to their intriguing electronic, magnetic, thermal, and mechanical properties that often arise from a complex interplay between microscopic degrees of freedom. Important insights of such interactions come from studying the collective excitations of electrons, spins, orbitals, and lattice, whose cooperative motions play a crucial role in determining the novel behavior of these systems and offer us a key tuning knob to modify material properties on-demand through external perturbations. In this regard, ultrafast light-matter interaction has shown great potential in controlling the couplings of collective excitations, and rapid progress in a plethora of time-resolved techniques down to the attosecond regime has significantly advanced our understanding of the coupling mechanisms and guided us in manipulating the dynamical properties of quantum materials. This review aims to highlight recent experiments on visualizing collective excitations in the time domain, focusing on the coupling mechanisms between different collective modes such as phonon-phonon, phonon-magnon, phonon-exciton, magnon-magnon, magnon-exciton, and various polaritons. We introduce how these collective modes are excited by an ultrashort laser pulse and probed by different ultrafast techniques, and we explain how the coupling between collective excitations governs the ensuing nonequilibrium dynamics. We also provide some perspectives on future studies that can lead to discoveries of the emergent properties of quantum materials both in and out of equilibrium.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Quantum geometry in quantum materials

Quantum geometry, characterized by the quantum geometric tensor, plays a central role in diverse physical phenomena in quantum materials. This pedagogical review introduces the concept and highlights its implications across multiple domains, including optical responses, Landau levels, fractional Chern insulators, superfluid weight, spin stiffness, exciton condensates, and electronphonon coupling. By integrating these topics, we emphasize the broad significance of quantum geometry in understanding emergent behaviors in quantum systems and conclude with an outlook on open questions and future directions.

Condensed-matter physics↗
DOE OSTI2025

Quantum materials for nanosensing and fault-tolerant quantum computing

New concepts of symmetry related to topological order emerged from the discovery of the fractional quantum Hall effect and high-temperature superconductivity in strongly correlated electron systems. This led to the study of quantum materials-- materials exhibiting emergent quantum phenomena with no classical analogues. While these materials have engendered exciting basic materials science and physics, realizing novel devices is a key challenge in the field. The goal of this proposal is to harness the unique properties of topological materials for quantum computing and quantum sensing applications. In this project, we investigated a variety of topological superconducting platforms and identified three technologies that can benefit from their quantum properties: quantum memory, single-photon detection, and non reciprocal electronics. The platforms developed in this work will be broadly useful to National Security and Basic Science.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Are quantum materials economically and environmentally sustainable?

Quantum materials have revolutionized energy, information, and healthcare technologies, yet their development has largely prioritized performance over economic and environmental impacts—key factors for industrial adoption. Using topological materials as a case study, we present a data-driven framework that evaluates over 16,000 materials based on cost, supply chain resilience, energy demand, toxicity, and environmental footprint. By integrating the recently proposed quantum weight – a metric quantifying quantum behavior – we reveal a striking trend: materials with stronger quantum effects often exhibit higher environmental impact, posing challenges for scalability and industrial adoption. To address this, we identify a small set of materials that achieve a balance between quantum functionality and sustainability. Furthermore, our approach enables high-throughput, AI-driven materials discovery that incorporates economic and environmental influences from the outset, guiding the development of quantum materials for next-generation microelectronics and energy harvesting technologies.

AI↗
DOE OSTI2024

Exploring Quantum Materials with Resonant Inelastic X-Ray Scattering

Understanding quantum materials—solids in which interactions among constituent electrons yield a great variety of novel emergent quantum phenomena—is a forefront challenge in modern condensed matter physics. This goal has driven the invention and refinement of several experimental methods, which can spectroscopically determine the elementary excitations and correlation functions that determine material properties. Here we focus on the future experimental and theoretical trends of resonant inelastic x-ray scattering (RIXS), which is a remarkably versatile and rapidly growing technique for probing different charge, lattice, spin, and orbital excitations in quantum materials. We provide a forward-looking introduction to RIXS and outline how this technique is poised to deepen our insight into the nature of quantum materials and of their emergent electronic phenomena. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Multidimensional terahertz probes of quantum materials

Abstract Multidimensional spectroscopy has a long history originating from nuclear magnetic resonance, and has now found widespread application at infrared and optical frequencies as well. However, the energy scales of traditional multidimensional probes have been ill-suited for studying quantum materials. Recent technological advancements have now enabled extension of these multidimensional techniques to the terahertz frequency range, in which collective excitations of quantum materials are typically found. This Perspective introduces the technique of two-dimensional terahertz spectroscopy (2DTS) and the unique physics of quantum materials revealed by 2DTS spectra, accompanied by a selection of the rapidly expanding experimental and theoretical literature. While 2DTS has so far been primarily applied to quantum materials at equilibrium, we provide an outlook for its application towards understanding their dynamical non-equilibrium states and beyond.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

ComDMFT v.2.0: Fully self-consistent ab initio GW+EDMFT for the electronic structure of correlated quantum materials

ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field theories. In version 2.0, we implemented fully-diagrammatic GW+EDMFT from first-principles self-consistently. In this approach, correlated electrons are treated within full GW+EDMFT and the rest are treated within full-GW, seamlessly. Further, this implementation enables the electronic structure calculation of quantum materials with weak, intermediate, and strong electron correlation without prior knowledge of the degree of electron correlation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Modulating Oxide‐Based Quantum Materials by Ion Implantation

Ion implantation has emerged as a powerful tool for manipulating and investigating oxide quantum materials, where strong electron correlations give rise to exotic phases and functionalities. This Review examines how controlled ion bombardment enables targeted modulation of structural, electronic, and magnetic properties in complex oxides. Recent advances in ion beam techniques is analyzed that provide unprecedented control over defect profiles, from point defects to extended damage cascades. In application, ion irradiation has demonstrated the ability to tune quantum phenomena including metal‐insulator transitions, magnetism, and superconductivity through selective doping, defect creation, and lattice strain. The ability to write quantum states with nanoscale precision using focused ion beams is opening new paths for quantum device fabrication. Challenges in understanding radiation damage mechanisms in strongly correlated systems is discussed, and identify opportunities for designing quantum functionality through defect‐engineering approaches. The technique's demonstrated capability to write quantum states with nanoscale precision, combined with its compatibility with existing semiconductor processing infrastructure, suggests a clear pathway for translating fundamental discoveries in quantum materials into practical technological applications.

defect engineering↗
DOE OSTI2025

Structural constraint integration in a generative model for the discovery of quantum materials

Billions of organic molecules have been computationally generated, yet functional inorganic materials remain scarce due to limited data and structural complexity. Here, in this work, we introduce Structural Constraint Integration in a GENerative model (SCIGEN), a framework that enforces geometric constraints, such as honeycomb and kagome lattices, within diffusion-based generative models to discover stable quantum materials candidates. SCIGEN enables conditional sampling from the original distribution, preserving output validity while guiding structural motifs. This approach generates ten million inorganic compounds with Archimedean and Lieb lattices, over 10% of which pass multistage stability screening. High-throughput density functional theory calculations on 26,000 candidates shows over 95% convergence and 53% structural stability. A graph neural network classifier detects magnetic ordering in 41% of relaxed structures. Furthermore, we synthesize and characterize two predicted materials, TiPd 0.22 Bi 0.88 and Ti 0.5 Pd 1.5 Sb, which display paramagnetic and diamagnetic behaviour, respectively. Our results indicate that SCIGEN provides a scalable path for generating quantum materials guided by lattice geometry.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Uniaxial stress effect on the electronic structure of quantum materials

Uniaxial stress has proven to be a powerful experimental tuning parameter for effectively controlling lattice, charge, orbital, and spin degrees of freedom in quantum materials. In addition, its ability to manipulate the symmetry of materials has garnered significant attention. Recent technical progress to combine uniaxial stress cells with quantum oscillation and angle-resolved photoemission techniques allowed to study the electronic structure as function of uniaxial stress. This review provides an overview on experimental advancements in methods and examines studies on diverse quantum materials, encompassing the semimetal WTe2, the unconventional superconductor Sr2RuO4, Fe-based superconductors, and topological materials.

FOS: Physical sciences↗
DOE OSTI2025

Investigating Quantum Materials with Half-Polarized Diffraction and magnetic PDF analysis at the HB-2A Neutron Powder Diffractometer

Local magnetic ordering and anisotropy is often central to the emergent behavior and subsequent functional properties in quantum materials and beyond. Neutron powder diffraction provides a straightforward yet extremely powerful technique for quantitative measurements of microscopic magnetic properties. The HB-2A powder diffractometer located at the High Flux Isotope Reactor in ORNL is traditionally utilized for long-range magnetic structure determination. Recently these capabilities have been extended to include methods aimed at accessing local magnetism: Half- polarized neutron powder diffraction (pNPD) and magnetic pair distribution function (mPDF) analysis. These two distinct techniques are possible on HB-2A due to the versatility of the instrument’s reciprocal space coverage, resolution and novel ultra-low temperature multi-sample changers that operate down to dilution refrigerator temperatures. This provides unique capabilities not found on any powder diffraction instrument and is particularly well suited to investigations of magnetic quantum materials. The development and implementation of these techniques will be discussed with a series of science case examples ranging from geometric frustrated magnets to magnetic metal-organic frameworks. Data reduction and analysis tools will be presented that enable the extraction of the local site susceptibility tensor and local spin-spin correlations in real space. Finally, potential combinations of these techniques in the form of half-polarized magnetic pair distribution function (pmPDF) analysis will be considered. Looking forward, HB-2A is undergoing a detector upgrade that will be in the user program by 2026. This will offer an order of magnitude increase in count rates to further aid the development of these often low signal measurements and provide new scientific capabilities.

Neutron Scattering↗
DOE OSTI2025

Applications of quantum materials in nuclear physics experiments (Final Report)

The goals of this project are to search for hypothesized spin-hall effects of neutrons and variants of neutron-electron hybrid spin hall effects in quantum materials with strong spin-orbit-coupling (SOC) – such as: • Deflection of neutrons dependent on spin (polarization) states (a); • Electrical current induced electron spin polarization or (dynamically polarized) nuclear spin polarization (as suggested in PI’s prior work) may affect polarization states of transmitted or reflected neutron beam • Spin polarized neutrons transfer some spin angular momenta to electrons, which get converted to electronic charge voltage via electronic inverse spin Hall effect (b), which if realized, offers an electrical method to detect neutron spins.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

A high-throughput and data-driven computational framework for novel quantum materials

Two-dimensional layered materials, such as transition metal dichalcogenides (TMDs), possess an intrinsic van der Waals gap at the layer interface, allowing for remarkable tunability of the optoelectronic features via external intercalation of foreign guests such as atoms, ions, or molecules. Herein, we introduce a high-throughput, data-driven computational framework for the design of novel quantum materials derived from intercalating planar conjugated organic molecules into bilayer transition metal dichalcogenides and dioxides. By combining first-principles methods, material informatics, and machine learning, we characterize the energetic and mechanical stability of this new class of materials and identify the fifty (50) most stable hybrid materials from a vast configurational space comprising ∼105 materials, employing intercalation energy as the screening criterion.

Kastuar, Srihari M. (ORCID:0000000279001561)↗
DOE OSTI2026

Field-tailoring quantum materials via magneto-synthesis: metastable metallic and magnetically suppressed phases in a trimer iridate

We demonstrate that applying modest magnetic fields (< 0.1 T) during high-temperature crystal growth can profoundly alter the structure and ground state of a spin-orbit-coupled, antiferromagnetic trimer lattice. Using BaIrO₃ as a model system, whose ground state is intricately dictated by the trimer lattice, we show that magneto-synthesis , a field-assisted synthesis approach, stabilizes a structurally compressed, metastable metallic and magnetically suppressed phases inaccessible via conventional methods. These effects include a 0.85% reduction in unit cell, 4-order-of-magnitude decrease in resistivity, a 10-fold enhancement of the Sommerfeld coefficient, and the collapse of long-range magnetic order -- all intrinsic and bulk in origin. First-principles calculations confirm that the field-stabilized structure lies substantially above the ground state in energy, highlighting its metastable character. These large, coherent and correlated changes across multiple bulk properties, unlike those caused by dilute impurities, defects or off-stoichiometry, point to an intrinsic field-induced mechanism. The findings establish magneto-synthesis as a powerful new pathway for accessing non-equilibrium quantum phases in strongly correlated materials.

magneto-synthesis↗
DOE OSTI2025

Strain-tunable microwave-resonance technique for quantum materials

By integrating a dielectric microwave resonator with a piezoelectric-based strain device, we develop an in situ strain-tunable microwave spectroscopy technique that enables contactless measurements of material properties under strain. To demonstrate the capability of this device, we measure the strain-dependent microwave surface impedance of the representative iron-based superconductor Ba⁢Fe 2 (As 1−𝑥 ⁢P 𝑥 ) 2 at the slightly overdoped composition. We successfully control and observe the suppression of superconductivity under both compressive and tensile anisotropic lattice distortions along the tetragonal [110] T direction, as manifested by changes in the quality factor and resonance frequency shifts of microwave resonance. Furthermore, strain-induced changes in microwave surface resistivity, an extension of conventional DC-limit transport elastoresistivity to the microwave regime, provide information on electronic anisotropy equivalent to that of DC elastoresistivity, while offering a contactless alternative. Furthermore, our strain-tunable cavity therefore serves as a powerful, contactless probe of fundamental material properties under strain and may also potentially facilitate the design of hybrid quantum systems with strain-engineered quantum degrees of freedom.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Tunable Few-Layer van der Waals Crystals and Heterostructures as Emerging Energy and Quantum Materials (Final Technical Report)

2D and layered (van der Waals) semiconductors offer extraordinary opportunities for manipulating optically excited charge carriers, many-body excitations, and non-charge based quantum numbers. To date, research has focused on a limited group of materials, mostly transition metal dichalcogenides in the monolayer limit. Other van der Waals semiconductors, and especially few-layer to multilayer crystals and their heterostructures, carry large potential for the discovery of phenomena of interest for future energy and information technologies. But they remain largely unexplored, often due to a lack of access to high-quality materials and approaches for measuring their properties at the relevant scales. The goal of this project was to develop an EPSCoR-State/National Laboratory Partnership that addresses the challenges of preparing high-quality van der Waals semiconductors and of probing their structure, composition, and especially their optoelectronic and photonic properties, near the atomic scale using electron microscopy techniques. A central component of the project was the development of advanced methods for electron microscopy and electron-excited spectroscopy, taking advantage of unique samples as well as leading capabilities and expertise at the partner institutions. Efforts to advance leading-edge techniques was supported by ancillary developments, such as precision sample preparation for electron microscopy/spectroscopy, coordinated chemical imaging, and analytical electron microscopy. Experiments in materials synthesis and technique development were closely linked to theory and computation. The results obtained under this project yielded multifaceted benefits to the involved partners and their institutions, DOE-BES, the wider scientific community, and society at large, particularly in the State of Nebraska through dividends from knowledge and human capital generated under the project.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Topological Phenomena in Artificial Quantum Materials Revealed by Local Chern Markers

A striking example of frustration in physics is Hofstadter’s butterfly, a fractal structure that emerges from the competition between a crystal’s lattice periodicity and the magnetic length of an applied field. Current methods for predicting the topological invariants associated with Hofstadter’s butterfly are challenging or impossible to apply to a range of materials, including those that are disordered or lack a bulk spectral gap. Here, in this work, we demonstrate a framework for predicting a material’s local Chern markers using its position-space description and validate it against experimental observations of quantum transport in artificial graphene in a semiconductor heterostructure, inherently accounting for fabrication disorder strong enough to close the bulk spectral gap. By resolving local changes in the system’s topology, we reveal the topological origins of antidot-localized states that appear in artificial graphene in the presence of a magnetic field. Moreover, we show the breadth of this framework by simulating how Hofstadter’s butterfly emerges from an initially unpatterned 2D electron gas as the system’s potential strength is increased and predict that artificial graphene becomes a topological insulator at the critical magnetic field. Overall, we anticipate that a position-space approach to determine a material’s Chern invariant without requiring prior knowledge of its occupied states or bulk spectral gaps will enable a broad array of fundamental inquiries and provide a novel route to material discovery, especially in metallic, aperiodic, and disordered systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗