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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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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Single photon emitters in van der Waals solids for quantum photonics: materials, theory and molecular-scale characterization probes

Strong light–matter interactions in two-dimensional layered materials (2D materials) have attracted the interest of researchers from interdisciplinary fields for more than a decade now. A unique phenomenon in some 2D materials is their large exciton binding energies (BEs), increasing the likelihood of exciton survival at room temperature. It is this large BE that mediates the intense light–matter interactions of many of the 2D materials, particularly in their monolayer limit, where the interplay of excitonic phenomena poses a wealth of opportunities for high-performance optoelectronics and quantum photonics. Within quantum photonics, quantum information science (QIS) is growing rapidly, where photons are a promising platform for information processing due to their low-noise properties, excellent modal control, and long-distance propagation. A central element for QIS applications is a single photon emitter (SPE) source, where an ideal on-demand SPE emits exactly one photon at a time into a given spatiotemporal mode. Recently, 2D materials have shown practical appeal for QIS which is directly driven from their unique layered crystalline structure. This structural attribute of 2D materials facilitates their integration with optical elements more easily than the SPEs in conventional three-dimensional solid state materials, such as diamond and SiC. In this review article, we will discuss recent advances made with 2D materials towards their use as quantum emitters, where the SPE emission properties maybe modulated deterministically. Here, the use of unique scanning tunneling microscopy tools for the in-situ generation and characterization of defects is presented, along with theoretical first-principles frameworks and machine learning approaches to model the structure-property relationship of exciton–defect interactions within the lattice towards SPEs. Given the rapid progress made in this area, the SPEs in 2D materials are emerging as promising sources of nonclassical light emitters, well-poised to advance quantum photonics in the future.

2D layered materials↗
DOE OSTI2025

Quantum Anomalies in Condensed Matter

Quantum materials provide a fertile ground in which to test and realize unusual phenomena such as quantum anomalies predicted by quantum field theory. There are three important symmetries that are broken when classical field theory is moved into the quantum regime, the scale anomaly, the axial (chiral) anomaly, and the parity anomaly. Several potential device applications may be realized by the discovery of quantum anomalies in condensed matter, enabled by the new physics they embody, including ultra‐sensitive dark matter detectors, far infrared optical modulators, micro‐bolometric detectors, low‐dissipation ballistic transporters, terahertz‐based qubits, terahertz polarization state controls, passive magnetic field sensors, stable topological superconductors that host Majorana fermions, and qubits topologically protected against decoherence. In this perspective article, the definition of these quantum anomalies is laid out, how little is known in the context of condensed matter, and how quantum anomalies are predicted to manifest as anomalous electronic, thermal, and magnetic behavior in experiments on topological quantum materials, including Weyl and Dirac semimetals. Furthermore, the importance that mechanical strain and defects will play in modifying signatures of quantum anomalies is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Anomalous Spin‐Optical Helical Effect in Ti‐Based Kagome Metal

The kagome lattice stands as a rich platform for hosting a wide array of correlated quantum phenomena, ranging from charge density waves and superconductivity to electron nematicity and loop current states. Direct detection of loop currents in kagome systems has remained a formidable challenge due to their intricate spatial arrangements and the weak magnetic field signatures they produce, and this has made their identification experimentally subtle. This has left their existence and underlying mechanisms a topic of intense debate. In this work, we uncover signatures compatible with loop currents: spin handedness-selective signals that surpass conventional dichroic, spin, and spin-dichroic responses. We observe this phenomenon in the kagome metal CsTi 3 ⁢Bi 5 and we call it the anomalous spin-optical helical effect. This effect arises from the coupling of light's helicity with spin-orbital electron correlations, thereby providing an indirect yet sensitive approach to probe loop-current–related electronic correlations in quantum materials. Our discovery not only enriches the debate surrounding loop currents but also offers new experimental strategies to exploit the electronic phases of quantum materials via light–matter interaction.

anomalous spin-optical helical effect↗
DOE OSTI2026

High magnetic field response of superconductivity dome in quantum artificial high−⁢𝑇 𝐶 superlattices with variable geometry

It is known that cuprate artificial high-𝑇 𝐶 superlattices (AHTS) with period 𝑑, composed of quantum wells confining interface space charge in stoichiometric Mott insulator layers (𝑆), with thickness 𝐿, at the interface with overdoped normal metallic cuprate layers (𝑁) show a superconducting dome by tuning the geometric 𝐿 over 𝑑 ratio of the SNSN superlattice with the top predicted by quantum material design engineering quantum size effects. Here we report high-field magnetotransport measurements up to 41 Tesla of AHTS across the entire superconducting dome. The results show the universal upward-concave behavior of the temperature-dependent upper critical magnetic field in low-𝑇 𝐶 samples at the rising edge and drop edge of the dome, providing strong evidence consistent with two-band superconductivity in agreement with multigap theory used for quantum design of the SNSN superlattices. The measured superconducting coherence length demonstrates that atomic-scale engineering controls not only the critical temperature but also the intrinsic pair size at Fano-Feshbach resonances physics paving the way toward next-generation quantum devices and shedding light on unconventional superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Infinite-layer nickelates as Ni-e $g$ Hund’s metals

The recent and exciting discovery of superconductivity in the hole-doped infinite-layer nickelate Nd 1-$δ$ Sr $δ$ NiO 2 draws strong attention to correlated quantum materials. From a theoretical viewpoint, this class of unconventional superconducting materials provides an opportunity to unveil a physics hidden in correlated quantum materials. Here we study the temperature and doping dependence of the local spectrum as well as the charge, spin and orbital susceptibilities from first principles. By using ab initio LQSGW+DMFT methodology, we show that onsite Hund’s coupling in Ni-$d$ orbitals gives rise to multiple signatures of Hund’s metallic phase in Ni-e $g$ orbitals. The proposed picture of the nickelates as an e $g$ (two orbital) Hund’s metal differs from the picture of the Fe-based superconductors as a five orbital Hund’s metal as well as the picture of the cuprates as doped charge transfer insulators. Our finding uncovers a new class of the Hund’s metals and has potential implications for the broad range of correlated two orbital systems away from half-filling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Creating and Interfacing Designer Chemical Qubits (Final Technical Report)

The Final Technical Report describes a multi‑institution effort to develop programmable molecular qubits as precision quantum sensors for probing quantum materials. The team created chemically tunable qubits with optical addressability and practical coherence, integrated them into thin films and frameworks while preserving functionality, and established new magnetic and electric sensing methods suited to two‑dimensional magnets, ferroelectrics, and multiferroics. They also built computational models and spectroscopic tools that connect molecular design to material behavior, enabling access to quantum phenomena that previously could not be measured. The project produced more than 40 publications and trained a large cohort of graduate students and postdocs, strengthening the workforce and infrastructure needed for DOE's quantum information science mission.

2D Quantum Materials↗
DOE OSTI2021

Strong Correlation Between Superconductivity and Ferromagnetism in an Fe-Chalcogenide Superconductor

The interplay among topology, superconductivity, and magnetism promises to bring a plethora of exotic and unintuitive behaviors in emergent quantum materials. The family of Fe-chalcogenide superconductors FeTe x Se 1–x are directly relevant in this context due to their intrinsic topological band structure, high-temperature superconductivity, and unconventional pairing symmetry. Despite enormous promise and expectation, the local magnetic properties of FeTe x Se 1–x remain largely unexplored, which prevents a comprehensive understanding of their underlying material properties. Exploiting nitrogen vacancy (NV) centers in diamond, here we report nanoscale quantum sensing and imaging of magnetic flux generated by exfoliated FeTe x Se 1–x flakes, demonstrating strong correlation between superconductivity and ferromagnetism in FeTe x Se 1–x . The coexistence of superconductivity and ferromagnetism in an established topological superconductor opens up new opportunities for exploring exotic spin and charge transport phenomena in quantum materials. The demonstrated coupling between NV centers and FeTe x Se 1–x may also find applications in developing hybrid architectures for next-generation, solid-state-based quantum information technologies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Deep learning of electrochemical CO 2 conversion literature reveals research trends and directions

Large-scale and openly available material science databases are mainly composed of computer simulation results rather than experimental data. Some examples include the Materials Project, Open Quantum Materials Database, and Open Catalyst 2022. Unfortunately, building large-scale experimental databases remains challenging due to the difficulties in consolidating locally distributed datasets. In this work, focusing on the catalysis literature of CO 2 reduction reactions (CO 2 RRs), we present a machine learning (ML)-based protocol for selecting highly relevant papers and extracting important experimental data. First, we report a document embedding method (Doc2Vec) for collecting papers of greatest relevance to the specific target domain, which yielded 3154 CO 2 RR-related papers from six publishers. Next, we developed named entity recognition (NER) models to extract twelve entities related to material names (catalyst, electrolyte, etc.) and catalytic performance (Faradaic efficiency, current density, etc.). Further, among several tested models, the MatBERT-based approach achieved the highest accuracy, with an average F1-score of 90.4% and an F1-score of 95.2% in a boundary relaxation evaluation scheme. The accurate and accelerated NER-based data extraction from a large volume of catalysis literature enables temporal trend analyses of the CO 2 RR catalysts, products, and performances, revealing the potentially effective material space in CO 2 RRs. While this work demonstrates the effectiveness of our ML-based text mining methods for specifically CO 2 RR literature, the methods and approach are applicable to and may be used to accelerate the development of other catalytic chemical reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

LDRD 2022 Annual Report: Laboratory Directed Research and Development Program Activities

Each year, Brookhaven National Laboratory (BNL) is required to provide a report of its completed Laboratory Directed Research and Development Program (LDRD) projects to the Department of Energy (DOE) Office of Scientific and Technical Information in accordance with DOE Order 413.2C Chg1 (MinChg) dated August 2, 2018. This report provides a detailed look at the scientific and technical activities for each of the LDRD projects funded by BNL in FY 2022, in fulfillment of that requirement. In FY 2022, the BNL LDRD Program funded 70 projects, 30 of which were new starts, at a total cost of $17.2M. The investments that BNL makes in its LDRD program support the Laboratory’s strategic goals. BNL has identified seven scientific initiatives that define the Laboratory’s scientific future and that will enable it to realize its overall vision. This requires simultaneous excellence in all aspects of BNL’s work – from science and operations, to external partnerships with the local, state, and national communities, and beyond. This is enabled by safe, efficient, and secure operations; by an unwavering commitment to a diverse, equitable, and inclusive environment, including workforce development, both with staff and reaching out to the community; and by a strong focus on renewed infrastructure. The seven scientific initiatives are: 1) Nuclear Physics: uncover the structure of visible matter by constructing and operating the Electron-Ion Collider at BNL to maintain international leadership in nuclear physics for decades; 2) Clean Energy and Climate: support a net-zero U.S. economy through fundamental research in basic energy and climate sciences to revolutionize grid-scale storage, renewable integration, and the study of atmospheric processes with a new facility to improve climate predictability; 3) Quantum Information Science and Technology: discover new quantum materials to enhance quantum computers and develop an entanglement sharing quantum network as a prototype for the first quantum internet; 4) Discovery Science Driven by the Human-AI Facility Integration: revolutionize the operation of experiments across the sciences at user facilities and in core programs; 5) High Energy Physics: understand the origin of space and time with the ATLAS high luminosity upgrade at CERN and the future Long Baseline Neutrino Facility/Deep Underground Neutrino Experiment; 6) Isotope Production: accelerate and expand isotope production to ensure the security of the Nation’s supply; 7) Accelerator Science and Technology: harness the cross-cutting accelerator science expertise at BNL to develop new facilities, improve and expand its user facilities, and promote the use of accelerators in industry. The funded projects support BNL’s seven scientific initiatives and priority programs as well as new areas of research and competencies at the Laboratory that are consistent with the Laboratory’s vision and mission. In total, these LDRD investments supported 43 postdoctoral researchers in whole or in part and resulted in 138 publications and 7 awards. This Program Activities Report represents the future of BNL science; it is an impressive body of exploratory work that investigates many scientific and technical directions in support of the DOE and BNL missions.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Real-space visualization of a defect-mediated charge density wave transition

Here, we study the coupled charge density wave (CDW) and insulator-to-metal transitions in the 2D quantum material 1T-TaS 2 . By applying in situ cryogenic 4D scanning transmission electron microscopy with in situ electrical resistance measurements, we directly visualize the CDW transition and establish that the transition is mediated by basal dislocations (stacking solitons). We find that dislocations can both nucleate and pin the transition and locally alter the transition temperature T c by nearly ~75 K. This finding was enabled by the application of unsupervised machine learning to cluster five-dimensional, terabyte scale datasets, which demonstrate a one-to-one correlation between resistance—a global property—and local CDW domain-dislocation dynamics, thereby linking the material microstructure to device properties. This work represents a major step toward defect-engineering of quantum materials, which will become increasingly important as we aim to utilize such materials in real devices.

4D-STEM↗
DOE OSTI2020

Towards simulation of the dynamics of materials on quantum computers

A highly anticipated application for quantum computers is as a universal simulator of quantum many-body systems, as was conjectured by Richard Feynman in the 1980s. The last decade has witnessed the growing success of quantum computing for simulating static properties of quantum systems, i.e., the ground state energy of small molecules. However, it remains a challenge to simulate quantum many-body dynamics on current-to-near-future noisy intermediate-scale quantum computers. In this work, we demonstrate successful simulation of nontrivial quantum dynamics on IBM's Q16 Melbourne quantum processor and Rigetti's Aspen quantum processor; namely, ultrafast control of emergent magnetism by THz radiation in an atomically-thin two-dimensional material. The full code and step-by-step tutorials for performing such simulations are included to lower the barrier to access for future research on these two quantum computers. As such, this work lays a foundation for the promising study of a wide variety of quantum dynamics on near-future quantum computers, including dynamic localization of Floquet states and topological protection of qubits in noisy environments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

A Platform for Atomic Fabrication and In Situ Synthesis in a Scanning Transmission Electron Microscope

Here, the engineering of quantum materials requires the development of tools able to address various synthesis and characterization challenges. These include the establishment and refinement of growth methods, material manipulation, and defect engineering. Atomic-scale modification will be a key enabling factor for engineering quantum materials where desired phenomena are critically determined by atomic structures. Successful use of scanning transmission electron microscopes (STEMs) for atomic scale material manipulation has opened the door for a transformed view of what can be accomplished using electron-beam-based strategies. However, serious obstacles exist on the pathway from possibility to practical reality. One such obstacle is the in situ delivery of atomized material in the STEM to the region of interest for further fabrication processes. Here, progress on this front is presented with a view toward performing synthesis (deposition and growth) processes in a scanning transmission electron microscope in combination with top-down control over the reaction region. An in situ thermal deposition platform is presented, tested, and deposition and growth processes are demonstrated. In particular, it is shown that isolated Sn atoms can be evaporated from a filament and caught on the nearby sample, demonstrating atomized material delivery. This platform is envisioned to facilitate real-time atomic resolution imaging of growth processes and open new pathways toward atomic fabrication.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Development of quantum dot materials for infrared cameras (Final CRADA Report)

The aim of this project was to develop scalable methods to produce infrared (IR) mercury telluride (HgTe) colloidal quantum dot (CQD) thin films and demonstrate their utility in a proof-of-concept monolithic SWIR focal plane array (FPA). These objectives were accomplished by scaling up the HgTe CQD synthesis, characterizing physical and electrical properties of HgTe CQDs, evaluating solution-processed coating methods for quality and efficiency, and developing a process flow to integrate HgTe CQDs with commercial-off-the-shelf silicon CMOS readout circuits by solution-processed coating to produce monolithic FPAs. The FPA is the image sensor in an infrared imaging system responsible for detecting and processing reflected or emitted light into an infrared image of the scene under observation. The quality of the image is determined by the sensitivity and resolution of the image sensor in the system. Higher resolution IR FPAs enable higher throughput in manufacturing quality assurance, wider field of view for autonomous navigation, and longer range surveillance for defense.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

A Superconducting Micro-Magnetometer for Quantum Vortex in Superconducting Nanoflakes

Superconducting quantum interferometer device (SQUID) plays a key role in understanding electromagnetic properties and emergent phenomena in quantum materials. The technological appeal of SQUID is that its detection accuracy for the electromagnetic signal can precisely reach the quantum level of a single magnetic flux. However, conventional SQUID techniques normally can only be applied to a bulky sample and do not have the capability to probe the magnetic properties of micro-scale samples with small magnetic signals. Here, in this paper, it is demonstrated that, based on a specially designed superconducting nano-hole array, the contactless detection of magnetic properties and quantized vortices in micro-sized superconducting nanoflakes is realized. An anomalous hysteresis loop and a suppression of Little–Parks oscillation are observed in the detected magnetoresistance signal, which originates from the disordered distribution of the pinned vortices in Bi 2 Sr 2 CaCu 2 O 8+δ . Therefore, the density of pinning centers of the quantized vortices on such micro-sized superconducting samples can be quantitatively evaluated, which is technically inaccessible for conventional SQUID detection. The superconducting micro-magnetometer provides a new approach to exploring mesoscopic electromagnetic phenomena of quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Subtle metastability of the layered magnetic topological insulator MnBi 2 Te 4 from weak interactions

Abstract Layered quantum materials can host interesting properties, including magnetic and topological, for which enormous computational predictions have been done. Their thermodynamic stability is much less visited computationally, which however determines the existence of materials and can be used to guide experimental synthesis. MnBi 2 Te 4 is one of such layered quantum materials that was predicted to be an intrinsic antiferromagnetic topological insulator, and later experimentally realized but in a thermodynamically metastable state. Here, using a combined first-principles-based approach that considers lattice, charge, and spin degrees of freedom, we investigate the metastability of MnBi 2 Te 4 by calculating the Helmholtz free energy for the reaction Bi 2 Te 3 + MnTe → MnBi 2 Te 4 . We identify a temperature range (~500–873 K) in which the compound is stable with respect to the competing binary phases, consistent with experimental observation. We validate the predictions by comparing the calculated specific heats contributed from different degrees of freedom with experimental results. Our findings indicate that the degrees of freedom responsible for the van der Waals interaction, lattice vibration, magnetic coupling, and nontrivial band topology in MnBi 2 Te 4 not only enable emergent phenomena but also play a crucial role in determining its thermodynamic stability. This conclusion lays the foundation for the future computational material synthesis of novel layered systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Observation of spin-momentum locked surface states in amorphous Bi 2 Se 3

Crystalline symmetries have played a central role in the identification and understanding of quantum materials. Here we investigate whether an amorphous analogue of a well-known three-dimensional strong topological insulator has topological properties in the solid state. We show that amorphous Bi 2 Se 3 thin films host a number of two-dimensional surface conduction channels. Our angle-resolved photoemission spectroscopy data are consistent with a dispersive two-dimensional surface state that crosses the bulk gap. Spin-resolved photoemission spectroscopy shows this state has an anti-symmetric spin texture, confirming the existence of spin-momentum locked surface states. We discuss these experimental results in light of theoretical photoemission spectra obtained with an amorphous topological insulator tight-binding model, contrasting it with alternative explanations. In conclusion, the discovery of spin-momentum locked surface states in amorphous materials opens a new avenue to characterize amorphous matter and triggers the search for an overlooked subset of quantum materials outside of current classification schemes.

36 MATERIALS SCIENCE↗