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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Deciphering and Manipulating Low Dimensional Magnetism

This program investigates the electronic structure and collective quantum phenomena of correlated magnetic materials using advanced angle-resolved photoemission spectroscopy (ARPES) and complementary probes, with a focus on three interrelated material families: (i) the semiconducting van der Waals magnet Cr₂Ge₂Te₆, (ii) metallic Fe-based van der Waals magnets including Fe₃GeTe₂ Fe₃GaTe₂, and Fe5GeTe₂, and (iii) kagome magnets such as FeGe, FeSn, and CsV₃Sb₅/CsCr₃Sb₅. In Cr₂Ge₂Te₆, our work established how spin excitations develop across a dimensional crossover as spins establish correlation to form long range order, providing a clean platform to isolate correlation effects. In metallic Fe-based magnets, we uncovered the dichotomy between flat and dispersive bands, revealed momentum-dependent electronic reconstructions tied to magnetic order, and demonstrated reversible, non-volatile electronic switching near room temperature, highlighting the strong coupling among spin, charge, and lattice degrees of freedom in metallic ferromagnets. In kagome magnets, we identified charge density wave formation, symmetry breaking, flat-band renormalization, and field-induced momentum-dependent electronic anisotropy, elucidating how geometric frustration and electronic correlations conspire to generate emergent quantum states. Collectively, these results establish a unified microscopic framework for understanding correlation-driven electronic reconstruction, symmetry breaking, and collective order across semiconducting and metallic magnetic systems, advancing DOE mission goals in quantum materials discovery and control.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1990

Multi-Quantum-Well Spatial Light Modulators On Si Substrates

Proposed new class of two-dimensional spatial light modulators (SLM's) based on fabrication of multi-quantum-well (MQW) structures (e.g. of AlGaAs and InGaAs) on silicon substrates. Concept makes two-dimensional SLM arrays by taking advantage of mature technology of silicon charge-coupled devices (CCD's). Features include short response times, high resolution, and low switching energies.

Cutts, James A.↗
NASA NTRS1992

Near-infrared cathodoluminescence imaging of defect distributions in In(0.2)Ga(0.8)As/GaAs multiple quantum wells grown on prepatterned GaAs

The defect distribution in a highly strained In(0.2)Ga(0.8)As/GaAs multiple-quantum-well (MQW) structure grown on a patterned GaAs substrate is examined with cathodoluminescence imaging and spectroscopy in the near IR. By spatially correlating the luminescence arising from the MQW exciton recombination (950 nm) with the longer wavelength (1000-1200 nm) luminescence arising from the defect-induced recombination, it is demonstrated that it is possible to determine the regions of highest film quality in both the mesa and valley regions. The present approach enables a judicious determination of the optimal regions to be used for active pixels in InGaAs/GaAs spatial light modulators.

Rich, D. H.↗
NASA NTRS1991

AlGaAs-GaAs quantum-well lasers for direct solar photopumping

The paper theoretically examines the solar power requirements for low-threshold AlGaAs-GaAs quantum-well lasers directly photopumped by focused sunlight. A model of separate-confinement quantum-well-heterostructure (SCQWH) lasers was developed, which explicitly treats absorption and transport phenomena relevant to solar pumping. The model was used to identify separate-confinement single-quantum-well laser structures which should operate at photoexcitation intensities of less than 10,000 suns.

Unnikrishnan, Sreenath↗
NASA NTRS2001

NATO Advanced Study Institute on Spectroscopy

This booklet presents an account of the course 'Spectroscopy of Systems with Spatially Confined Structures' held in Erice-Sicily, Italy, from June 15 to June 30, 2001. This meeting was organized by the International School of Atomic and Molecular Spectroscopy of the 'Ettore Majorana' Centre for Scientific Culture. The purpose of this course was to present and discuss nanometer-scale physics, a rapidly progressing field. The top-down approach of semiconductor technology will soon meet the scales of the bottom-up approaches of supramolecular chemistry and of spatially localized excitations in ionic crystals. This course dealt with the fabrication, measurement and understanding of the relevant structures and brought together the scientific communities responsible for these development. The advances in this area of physics have already let to applications in optoelectronics and will likely lead to many more. The subjects of the course included spatially resolved structures such as quantum wells, quantum wires and quantum dots, single atoms and molecules, clusters, fractal systems, and the development of related techniques like near-field spectroscopy and confocal microscopy to study such systems.

DiBartolo, Baldassare↗
NASA NTRS2003

Many-Body Effects in Quantum-Well Intersubband Transitions

Intersubband polarization couples to collective excitations of the interacting electron gas confined in a semiconductor quantum well (Qw) structure. Such excitations include correlated pair excitations (repellons) and intersubband plasmons (ISPs). The oscillator strength of intersubband transitions (ISBTs) strongly varies with QW parameters and electron density because of this coupling. We have developed a set of kinetic equations, termed the intersubband semiconductor Bloch equations (ISBEs), from density matrix theory with the Hartree-Fock approximation, that enables a consistent description of these many-body effects. Using the ISBEs for a two-conduction-subband model, various many-body effects in intersubband transitions are studied in this work. We find interesting spectral changes of intersubband absorption coefficient due to interplay of the Fermi-edge singularity, subband renormalization, intersubband plasmon oscillation, and nonparabolicity of bandstructure. Our results uncover a new perspective for ISBTs and indicate the necessity of proper many-body theoretical treatment in order for modeling and prediction of ISBT line shape.

Li, Jian-Zhong↗
NASA NTRS2006

Single-source precursors for ternary chalcopyrite materials, and methods of making and using the same

A single source precursor for depositing ternary I-III-VI.sub.2 chalcopyrite materials useful as semiconductors. The single source precursor has the I-III-VI.sub.2 stoichiometry built into a single precursor molecular structure which degrades on heating or pyrolysis to yield the desired I-III-VI.sub.2 ternary chalcopyrite. The single source precursors effectively degrade to yield the ternary chalcopyrite at low temperature, e.g. below 500.degree. C., and are useful to deposit thin film ternary chalcopyrite layers via a spray CVD technique. The ternary single source precursors according to the invention can be used to provide nanocrystallite structures useful as quantum dots. A method of making the ternary single source precursors is also provided.

Banger, Kulbinder K.↗
DOE OSTI2024

Linewidth narrowing in self-injection locked lasers: Effects of quantum confinement

This paper explores the impact of gain medium on linewidth narrowing in integrated self-injection locked III–V/SiN lasers, theoretically and experimentally. We focus on the effects of carrier densities of states in zero- and two-dimensional structures due to quantum-dot and quantum-well confinement. The theoretical approach includes (a) multimode laser interaction to treat mode competition and wave mixing, (b) quantum-optical contributions from spontaneous emission, and (c) composite laser/free-space eigenmodes to describe outcoupling and coupling among components within an extended cavity. For single-cavity lasers, such as distributed feedback lasers, the model reproduces the experimentally observed better linewidth performance of quantum-dot active regions over quantum-well ones. When applied to integrated III–V/SiN lasers, our analysis indicates Hz-level linewidth performance for both quantum-dot and quantum-well gain media due to overcoming the difference in carrier-induced refractive index by incorporating a high-Q SiN passive resonator. Trade-offs are also explored between linewidth, output power, and threshold current.

Cavity quantum electrodynamics↗
DOE OSTI2021

Light–matter interaction of a molecule in a dissipative cavity from first principles

Cavity-mediated light–matter coupling can dramatically alter opto-electronic and physico-chemical properties of a molecule. Ab initio theoretical predictions of these systems need to combine non-perturbative, many-body electronic structure theory-based methods with cavity quantum electrodynamics and theories of open-quantum systems. Here, we generalize quantum-electrodynamical density functional theory to account for dissipative dynamics of the cavity and describe coupled cavity–single molecule interactions in the weak-to-strong-coupling regimes. Specifically, to establish this generalized technique, we study excited-state dynamics and spectral responses of benzene and toluene under weak-to-strong light–matter coupling. By tuning the coupling, we achieve cavity-mediated energy transfer between electronically excited states. This generalized ab initio quantum-electrodynamical density functional theory treatment can be naturally extended to describe cavity-mediated interactions in arbitrary electromagnetic environments, accessing correlated light–matter observables and thereby closing the gap between electronic structure theory, quantum optics, and nanophotonics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Electronic structure with direct diagonalization on a D-wave quantum annealer

Quantum chemistry is regarded to be one of the first disciplines that will be revolutionized by quantum computing. Although universal quantum computers of practical scale may be years away, various approaches are currently being pursued to solve quantum chemistry problems on near-term gate-based quantum computers and quantum annealers by developing the appropriate algorithm and software base. This work implements the general Quantum Annealer Eigensolver (QAE) algorithm to solve the molecular electronic Hamiltonian eigenvalue-eigenvector problem on a D-Wave 2000Q quantum annealer. The approach is based on the matrix formulation, efficiently uses qubit resources based on a power-of-two encoding scheme and is hardware-dominant relying on only one classically optimized parameter. We demonstrate the use of D-Wave hardware for obtaining ground and excited electronic states across a variety of small molecular systems. The approach can be adapted for use by a vast majority of electronic structure methods currently implemented in conventional quantum-chemical packages. The results of this work will encourage further development of software such as qbsolv which has promising applications in emerging quantum information processing hardware and has expectation to address large and complex optimization problems intractable for classical computers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Novel Quantum Dot Technology Shows Promise in Simplifying Vehicle and Structural Surface Inspections

A team of researchers from both the Air Force Institute and Technology and Los Alamos National Laboratory are developing a paint that contains a material called quantum dots which can optically measure deformation of a surface. Quantum dots are the same materials used in new QLED television displays; however, they can also be used for a multitude of sensing applications such as deformation. The researchers used a new method of applying an interfacial layer between the quantum dot paint and the surface under investigation to help adhesion in harsh environments. The primary motivation behind this research is to make both quality assurance and maintenance of aircraft easier for the warfighter. The researchers’ efforts started in 2019 and are continuing. The technology works by shining a light onto the surface of the paint and the dots will emit back a wavelength of light that relates to the amount of deformation the surface is going through. This has the promise to allow for real-time 2D surface measurements that is more affordable than other 2D surface measurement alternatives.

42 ENGINEERING↗
DOE OSTI2020

Nonadiabatic coupling of the dynamical structure to the superconductivity in YSr 2 Cu 2.75 Mo 0.25 O 7.54 and Sr 2 CuO 3.3

A crucial issue in cuprates is the extent and mechanism of the coupling of the lattice to the electrons and the superconductivity. Here we report Cu K edge extended X-ray absorption fine structure measurements elucidating the internal quantum tunneling polaron (iqtp) component of the dynamical structure in two heavily overdoped superconducting cuprate compounds, tetragonal YSr 2 Cu 2.75 Mo 0.25 O 7.54 with superconducting critical temperature, T c = 84 K and hole density p = 0.3 to 0.5 per planar Cu, and the tetragonal phase of Sr 2 CuO 3.3 with T c = 95 K and p = 0.6. In YSr 2 Cu 2.75 Mo 0.25 O 7.54 changes in the Cu-apical O two-site distribution reflect a sequential renormalization of the double-well potential of this site beginning at T c , with the energy difference between the two minima increasing by ~6 meV between T c and 52 K. Sr 2 CuO 3.3 undergoes a radically larger transformation at T c , >1-Å displacements of the apical O atoms. The principal feature of the dynamical structure underlying these transformations is the strongly anharmonic oscillation of the apical O atoms in a double-well potential that results in the observation of two distinct O sites whose Cu–O distances indicate different bonding modes and valence-charge distributions. The coupling of the superconductivity to the iqtp that originates in this nonadiabatic coupling between the electrons and lattice demonstrates an important role for the dynamical structure whereby pairing occurs even in a system where displacements of the atoms that are part of the transition are sufficiently large to alter the Fermi surface. The synchronization and dynamic coherence of the iqtps resulting from the strong interactions within a crystal would be expected to influence this process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Electronic Correlation and Topology in f-Electron Quantum Matter [Slides]

After introducing quantum matter, topological insulators, and interacting topological systems, the presentation focuses on f-electron quantum matter including the electronic structure and topological classification of PuB 4 , the electronic structure of Ce 3 Pt 3 Bi 4 /Ce 3 Pd 3 Bi 4 family of heavy fermion systems, and the electronic structure of CeBi. In summary, f-electron quantum materials provides a powerful material platform to explore exotic states from the interplay of electronic correlation and topology

36 MATERIALS SCIENCE↗
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 OSTI2021

Identifying the fingerprints of topological states by tuning magnetoresistance in a semimetal: The case of topological half-Heusler Pt 1 - x Au x LuSb

We report that topological materials often exhibit remarkably linear nonsaturating magnetoresistance (LMR), which is both of scientific and technological importance. However, the role of topologically nontrivial states in the emergence of such a behavior has eluded clear demonstration in experiments. Here, by reducing the coupling between the topological surface states (TSS) and the bulk carriers, we controllably tune the LMR behavior in Pt 1-x Au x LuSb into distinct plateaus in Hall resistance, which we show arise from a quantum Hall phase. This allowed us to reveal how smearing of the Landau levels, which otherwise gives rise to a quantum Hall phase, results in an LMR behavior due to strong interaction between the TSS with a positive g factor and the bulk carriers. We establish that controlling the coupling strength between the surface and the bulk carriers in topological materials can bring about dramatic changes in their magnetotransport behavior. In addition, our work outlines a strategy to reveal macroscopic physical observables of TSS in compounds with a semimetallic bulk band structure, as is the case in multifunctional Heusler compounds, thereby opening up opportunities for their utilization in hybrid quantum structures.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Symmetry dilemmas in quantum computing for chemistry: A comprehensive analysis

Symmetry adaptation, universality, and gate efficiency are central but often competing requirements in quantum algorithms for electronic structure and many-body physics. For example, fully symmetry-adapted universal operator pools typically generate long and deep quantum circuits; gate-efficient universal operator pools generally break symmetries; and gate-efficient, fully symmetry-adapted operator pools may not be universal. In this work, we analyze such symmetry dilemmas both theoretically and numerically. On the theory side, we prove that the popular, gate-efficient operator pool consisting of singlet spin-adapted singles and perfect-pairing doubles is not universal when spatial symmetry is enforced. To demonstrate the strengths and weaknesses of the three types of pools, we perform numerical simulations using an adaptive algorithm paired with operator pools that are (i) fully symmetry-adapted and universal, (ii) fully symmetry-adapted and non-universal, and (iii) breaking a single symmetry and universal. Our numerical simulations encompass three physically relevant scenarios in which the target state is (i) the global ground state, (ii) the ground state crossed by a state differing in multiple symmetry properties, and (iii) the ground state crossed by a state differing in a single symmetry property. Our results show when symmetry-breaking but universal pools can be used safely, when enforcing at least one distinguishing symmetry suffices, and when a particular symmetry must be rigorously preserved to avoid variational collapse. Together, the formal and numerical analyses provide a practical guide for designing and benchmarking symmetry-adapted operator pools that balance universality, resource requirements, and robust state targeting in quantum simulations for chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗