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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Symmetry breaking forms split-off flat bands in quantum oxides controlling metal versus insulator phases

The crystal structure used as input to electronic structure calculation of conventionally bonded solids consists primarily of the standard crystallographic degrees of freedom. Quantum solids sometimes have additional microscopic degrees of freedom (m-DOF) nested within the crystallographic structure. These might include local motifs including positional (Peierls dimers, deformed octahedra, Jahn-Teller distortions), magnetic (local moment configurations) and dipolar (local ferroelectric configurations). Such motifs can be observed experimentally via local probes that avoid averaging, and theoretically as distinct total energy lowering features relative to more simplified “average crystallographic structures”. Here we examine the ability of electronic structure methods independent of strong correlation physics to explain the broad phenomenology of metal-insulator selectivity in quantum oxides by energy-lowering symmetry breaking. We do this by avoiding the restriction of considering only (i) electron-electron interactions in a fixed unresponsive lattice—as done in Mott strong correlation explanations—allowing, however, (ii) local positional and magnetic motifs that coexist within a crystallographic landscape. We find in a broad range of quantum oxides with different symmetry breaking modes the formation of split-off flat bands that can also control metallic versus insulating characteristics. The split-off band effect is common to magnetic and non-magnetic materials, including both binary and ternary oxides. One finds that when such local symmetry breaking motifs are considered in mean-field-like (e.g. density functional theory) electronic structure calculations of quantum oxides, they explain many of the observed trends in metal vs insulator phases discussed otherwise in prior literature via strong correlation in symmetry unbroken view.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2007

Distortion and Residual Stress Control in Integrally Stiffened Structure Produced by Direct Metal Deposition

2-D thermo-mechanical model developed to characterize distortion and residual stresses in integral structure produced by DMD. Demonstrated as a tool to guide experimental development of DMD fabrication process for aero structures. Distortion and residual stresses are local to deposit. Most distortion develops during deposition of the first few layers; Little change in distortion or residual stresses after fifth deposit layer Most of distortion is localized just beneath the build. Thicker build plates and the use of build lands results in greatest decrease in levels of distortion. Pre-straining shown to reduce distortion. Difficult to implement, particularly for complex stiffener arrays. Clamp position has complex effect on distortion and stresses. Overall distortion reduced with decreasing clamp clearance. Larger clamp clearances induce bending. Use of pre-heat and active cooling show minor influence on panel distortion. Generate changes in thermal gradients in the build plate.

Lin, Shih-Yung↗
DOE OSTI2021

Visualization of dynamic polaronic strain fields in hybrid lead halide perovskites

Excitation localization involving dynamic nanoscale distortions is a central aspect of photocatalysis, quantum materials and molecular optoelectronics. Experimental characterization of such distortions requires techniques sensitive to the formation of point-defect-like local structural rearrangements in real time. Here, we visualize excitation-induced strain fields in a prototypical member of the lead halide perovskites via femtosecond resolution diffuse X-ray scattering measurements. Here, this enables momentum-resolved phonon spectroscopy of the locally distorted structure and reveals radially expanding nanometre-scale strain fields associated with the formation and relaxation of polarons in photoexcited perovskites. Quantitative estimates of the magnitude and shape of this polaronic distortion are obtained, providing direct insights into the dynamic structural distortions that occur in these materials. Optical pump–probe reflection spectroscopy corroborates these results and shows how these large polaronic distortions transiently modify the carrier effective mass, providing a unified picture of the coupled structural and electronic dynamics that underlie the optoelectronic functionality of the hybrid perovskites.

36 MATERIALS SCIENCE↗
NASA NTRS2003

Can MARSIS Measure the Low-Altitude Components of the Mars Magnetic Field?

Measuring the magnetic field anomaly of Mars at low altitudes (e.g. 100-200 km) can be an interesting application of Mars Advance Radar for Subsurface and Ionospheric Sounder (MARSIS). Due to a low HF operation frequency, the radio wave propagating in the ionosphere of Mars, over the magnetic anomaly regions, will be affected and distorted by the localized magnetic field. This distortion in the sounder signal is due to the Faraday rotation and provides information about the strength of the magnetic field. MARSIS is especially sensitive to the radial magnetic field at altitudes where the electron density in the ionosphere peaks (i.e. 100-200 km). Consequently, MARSIS is potentially capable of providing measurements for the radial component of the magnetic field at altitudes between 100 to 200 km that are normally out of reach for orbital magnetometers (with the exception of the aero-braking phase). Such low-altitude measurements would be complementary to already existing measurements at 400 km by MAG-ER on Mars Global Surveyor. This paper will explain the sensitivity of MARSIS as a magnetometer and the method envisioned to measure the radial magnetic field component. MARSIS (Picardi et al.), the first major planetary radar sounder, is the result of an international collaboration between NASA, the Italian Space Agency (ASI), and European Space Agency (ESA), and will arrive at Mars in early 2004 for a two-year mission. MARSIS has a frequency range between 0.1-5.5 MHz and is designed to penetrate the subsurface to a depth of a few kilometers. MARSIS primary objective is to map and characterize the subsurface geological structure of Mars, and search for subsurface liquid water reservoirs. The secondary objective of MARSIS is to study the ionosphere of Mars providing the most extensive amount of data on Martian ionosphere to date. In addition to MARSIS, a second radar sounder named SHARAD (SHallow RADar) with operation frequency of 15-25 MHz is under development. SHARAD is an Italian instrument (Seu et. al) that will fly on NASA s Mars Reconnaissance orbiter in 2005. SHARAD can also provide magnetic measurements, however, it is not expected to be as sensitive as MARSIS to magnetic field variations.

A Safaeinili↗
NASA NTRS1982

Spaceborne scanner imaging system errors

The individual sensor system design elements which are the priori components in the registration and rectification process, and the potential impact of error budgets on multitemporal registration and side-lap registration are analyzed. The properties of scanner, MLA, and SAR imaging systems are reviewed. Each sensor displays internal distortion properties which to varying degrees make it difficult to generate on orthophoto projection of the data acceptable for multiple pass registration or meeting national map accuracy standards and is also affected to varying degrees by relief displacements in moderate to hilly terrain. Nonsensor related distortions, associated with the accuracy of ephemeris determination and platform stability, have a major impact on local geometric distortions. Platform stability improvements expected from the new multi mission spacecraft series and improved ephemeris and ground control point determination from the NAVSTAR/global positioning satellite systems are reviewed.

Prakash, A.↗
NASA NTRS1999

Swept-Wing Receptivity Studies Using Distributed Roughness

Transition to turbulence in swept-wing flows has resisted correlation with linear theory because of its sensitivity to freestream conditions and 3-D roughness and because one of the principal instability modes quickly 'becomes nonlinear. In the face of such a formidable problem, two rather long-term fundamental efforts have been underway at DLR Gottinberg and Arizona State University that address swept-wing transition. These efforts have been recently reviewed by Bippes (1997) and Reibert and Saric (1997). Thus, the present work is a continuation of a series of studies on swept-wing boundary layers which have led to a better understanding of the transition process. In particular, we have taken advantage of the sensitivity to 3-D roughness and the modal nature of the instability in order to propose a particular control strategy. Complementing the two aforementioned reviews, general reviews of the swept-wing transition problem are found in Arnal (1997) and Kachanov (1996). Other recent reviews include Reshotko (t997), Crouch (1997), and Herbert (1997a,b). The failure of linear theory is discussed in Reed et al. (1996). The historical work is found in Reed and Sar-ic (1989). The basic idea is that the combination of sweep and chordwise pressure gradient within the boundary layer creates a velocity component perpendicular to the inviscid streamline. This crossflow profile is inflectional and exhibits both traveling and stationary unstable waves called crossflow vortices that are (approximately) aligned along the inviscid streamlines. Under conditions of low freestream turbulence levels, the dominant crossflow wave is stationary (Reibert and Saric t997) while moderate to high turbulence levels initiate dominant traveling waves (Dehle and Bippes 1996; Bippes 1997). 'Me mechanism is relatively insensitive to sound and 2-D surface roughness (Radeztsky et al. 1993) but very sensitive to 3-D roughness near the attachment line. We concentrate our work on low-turbulence freestream flows and stationary crossflow waves. Although the v' and w' components of the disturbances are very small, by convecting streamwise momentum in the wall-normal direction, they produce 0(l) changes inu'.Thus the mean flow is highly distorted with localized inflection points. Transition is then triggered by a high-frequency secondary instability of the distorted mean profile.

Saric, William S.↗
DOE OSTI2021

Point defect induced incommensurate dipole moments in the K Ca 2 Nb 3 O 10 Dion-Jacobson layered perovskite

Local structural distortions due to isolated atomic defects and defect complexes strongly affect the macroscopic properties of oxide ceramics. While the characterization of local defect structures is more common in simple AB O 3 perovskites, unambiguous determination of the same in layered perovskites is more difficult due to their complex crystal structures. In this study, we combined x-ray pair distribution function and density functional theory calculations to characterize the structure of cation-oxygen divacancy pairs in a Dion-Jacobson (D-J) layered perovskite. Our results indicate that local incommensurate dipole moments with polarization density in the range of ~ 0.1–17μC/cm 2 are created due to divacancy-induced structural distortions in the D-J phase K Ca 2 Nb 3 O 10 . This is comparable with defect dipole moments observed in well-known perovskite ferroelectrics. The current results imply that controlling the atomic defects can potentially lead to significant control of dielectric properties in D-J layered perovskites.

3-dimensional systems↗
DOE OSTI2026

Controlling Exsolution Dynamics in High‐Entropy Oxides for Highly Active and Selective Acetylene Semi‐Hydrogenation

Exsolution-derived catalysts feature robust metal–support interactions that enhance catalytic performance; yet achieving precise control over exsolution dynamics in multicomponent oxides remains challenging. In this study, we demonstrate that exsolution behavior in high-entropy oxides (HEOs) can be rationally tuned through coupled lattice- and valence-engineering to create a highly active and selective catalyst for acetylene semi-hydrogenation. Incorporation of Li + into a rock salt-structured HEO (LiNiMgCuZnCoO x and LiHEO) induces local lattice distortion, generates oxygen vacancies, and partially oxidizes Co sites from Co 2+ to Co 3+ , collectively modulating local charge redistribution. This strategy enables facilitated Cu nanoparticle exsolution and alters the exsolution sequence from Cu 0 > Ni 0 > Co 0 in pristine HEO to Cu 0 > Co 0 > Ni 0 in the LiHEO. The resulting catalyst via controlled exsolution exhibits superior activity and ethylene selectivity, outperforming state-of-the-art transition metal systems. This work establishes entropy-enabled lattice and valence engineering as a facile route to programmable exsolution for enhanced catalysis.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Lattice distortions and metal-insulator transition in hexagonal FeS

Using total x-ray scattering and density functional theory calculations based on experimental data, we study the metal-insulator transition (MIT) in the strongly correlated system FeS with hexagonal symmetry. We find that it arises from the combined effect of static lattice distortions and antiferromagnetic ordering, while electron-electron correlations appear to play a minor role. The presence of local lattice distortions above the MIT explains well the evolution of transport and magnetic properties with changing temperature or pressure. Intrinsically, lattice distortions in hexagonal FeS act as lattice degrees of freedom that bridge competing electronic phases, thus facilitating transitions between them. The mechanism of MIT operating in h-FeS appears to be common to strongly correlated binary systems involving 3d transition metals, warranting further investigations on the lattice distortions-property relationship in this broad class of materials using the approach adopted here.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Ultrafast Formation of Jahn–Teller Polarons Revealed by State-Selective Excitation in Correlated Spinel Co 3 O 4

Jahn–Teller polarons are quasiparticles that stem from symmetry breaking and strong local electron–phonon coupling. They originate from an excess charge carrier being dressed by a local lattice distortion, caused by the Jahn–Teller effect, and they critically impact electrical, structural, and magnetic properties in transition metal oxides. The observation of the microscopic steps involved in their formation is essential for enabling control over material properties through the targeted activation of local, site-specific modifications with light pulses. While Jahn–Teller distortion associated with polaron formation was predicted to contribute significantly to changes in electronic band gap and optical properties in Co 3 O 4 , its experimental observation remains elusive, requiring signatures of local symmetry reduction. In this work, we demonstrate Jahn–Teller polaron formation in spinel Co 3 O 4 . By exciting electronic transitions at 3.10 eV and 1.55 eV, we target either the Oh Cobalt(III) or the Td Cobalt(II) ions, and drive the subsequent coherent responses of the system through two different pathways. For the former, we demonstrate that ligand-to-metal charge transfer leads to Jahn–Teller polaron formation, which is linked to the deformation potential and magnetoelastic coupling. For the latter, we identify the coherent excitation of a T 2g phonon mode launched by on-site d-d electronic transitions. Key to our observations is the ability to target site-specific electronic excitations in spinel Co 3 O 4 using ultrafast optical pulses, while monitoring the ensuing low-energy collective modes through the coherent time-domain response of the material. Our approach, which combines the comparative analysis of experimental fingerprints with the support from density functional theory calculations, is broadly applicable to systems in which Jahn–Teller polaron physics has been theoretically predicted but remains experimentally unverified, and it underscores the potential of electronic-state targeting as a route to selectively excite and probe quasiparticle dynamics in solids.

Lattices↗
DOE OSTI2020

Edge States Drive Exciton Dissociation in Ruddlesden–Popper Lead Halide Perovskite Thin Films

Efficient photovoltaic cells based on thin films of solution-processed 2D Ruddlesden–Popper hybrid perovskites (RPPs) represent an exciting breakthrough due to their enhanced tunability and chemical stability relative to those fabricated from 3D phases. However, reports of efficient charge separation and current collection are in apparent contradiction with the well-known enhancement of the exciton binding energy in multilayered halide perovskites, which should lower the device’s internal quantum efficiency and voltage. This controversy has led to various proposals for the electronic and physical structure of RPP thin films, including phase inhomogeneity as the driving force for exciton dissociation and transport. We address this apparent paradox in high-quality hot-cast RPP films by correlating ultrafast transient absorption spectroscopy with X-ray scattering measurements. We show that a hot-casting fabrication method produces highly phase pure n = 3 (BA) 2 (MA) n-1 Pb n I 3n+1 RPP structures. The high-phase purity and large grain sizes allow us to observe vertical transport of excitons via a diffusive process and allow us to determine that charge separation is primarily driven by dissociation at surface localized subgap electronic states. Furthermore, we analyze the differential absorption kinetics in films of varying thickness to directly determine that the excitonic diffusion constant is ~0.18 cm 2 s –1 . We propose that a surface localized structural distortion, observed using surface selective grazing incidence X-ray scattering measurements, is responsible for the creation of the surface localized defect states. We find that the density and spatial distribution of these defect states is a function of preparation conditions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1991

Spanwise-nonuniform excitation of a plane shear layer

The receptivity of a plane mixing layer to spanwise-nonuniform phase excitation Phi(z,t) has been studied in a closed-return water facility. When the peak amplitude of Phi(z) equals pi the primary vortices undergo spanwise-periodic (localized) pairing. Distortion in transverse distributions of the streamwise velocity component and the appearance of inflection points indicate the formation of locally-unstable regions of large shear in which broadband perturbations may undergo rapid amplification followed by breakdown to turbulence. Schlieren visualization and detailed measurements of the streamwise velocity component shed light on the nature of 'vortex dislocations' previously observed by other investigators.

Nygaard, Kris J.↗
DOE OSTI2023

Emergent Magnetism with Continuous Control in the Ultrahigh-Conductivity Layered Oxide PdCoO 2

The current challenge to realizing continuously tunable magnetism lies in our inability to systematically change properties, such as valence, spin, and orbital degrees of freedom, as well as crystallographic geometry. Here, we demonstrate that ferromagnetism can be externally turned on with the application of low-energy helium implantation and can be subsequently erased and returned to the pristine state via annealing. We find that this high level of continuous control is made possible by targeting magnetic metastability in the ultrahigh-conductivity, nonmagnetic layered oxide PdCoO 2 where local lattice distortions generated by helium implantation induce the emergence of a net moment on the surrounding transition metal octahedral sites. These highly localized moments communicate through the itinerant metal states, which trigger the onset of percolated long-range ferromagnetism. The ability to continuously tune competing interactions enables tailoring precise magnetic and magnetotransport responses in an ultrahigh-conductivity film and will be critical to applications across spintronics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Fast oxygen redox enabled by flexible Al–O bonds in P2-type layered oxides for sodium batteries

Sodium-ion batteries (SIBs) exhibit significant potential for large-scale energy storage systems due to the abundance and low cost of sodium resources. Triggering lattice oxygen redox (LOR) in P2-type transition metal oxides is considered a promising approach to enhance energy density in SIB cathodes, providing high operating potential and substantial capacity. However, irreversible phase transitions associated with LOR, particularly from prisms (P-type stacking) to octahedrons (O-type stacking), lead to severe structural distortions and sluggish Na + diffusion kinetics. In this work, an Al-substitution strategy is proposed to suppress the formation of O-type stacking and instead promote the formation of a beneficial Z phase. Furthermore, the flexible Al-O bonds accommodate asymmetric variations in their occupied states during the sodiation process, mitigating local structural distortions through Al-O bond contraction. Stabilization of the local structure ensures the maintenance of a robust Na + diffusion pathway. As a result, the Al-substituted cathode achieves a low Na + diffusion barrier of 0.47 eV and delivers a capacity of 86 mAh/g even at a high current density of 1 A/g within 1.5–4.5 V, maintaining 62.5% capacity retention over 100 cycles.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Linear optics compensation for the HEX superconducting wiggler at NSLS-II

At the NSLS-II ring, a 1.2 m long superconducting wiggler with the maximum 4.34T magnetic field has been installed at a low-β straight section (cell 27) to drive the high energy engineering X-ray scattering (HEX) beamline. To mitigate the potential performance degradation due to the linear optics distortion, a local compensation scheme was adopted and confirmed with the online beam measurement. A feedforward control to enable a dynamic compensation of the linear optics distortion was deployed. It can maintain the storage ring lattice performance when the device main coil current ramps.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Lattice distortions and the metal–insulator transition in pure and Ti-substituted Ca 3 Ru 2 O 7

Here, we report pair distribution function studies on the relationship between the metal–insulator transition (MIT) and lattice distortions in pure and Ti-substituted bilayer Ca 3 Ru 2 O 7 . Structural refinements performed as a function of temperature, magnetic field and length scale reveal the presence of lattice distortions not only within but also orthogonal to the bilayers. Because of the distortions, the local and average crystal structure differ across a broad temperature region extending from room temperature to temperatures below the MIT. The coexistence of distinct lattice distortions is likely to be behind the marked structural flexibility of Ca 3 Ru 2 O 7 under external stimuli. This observation highlights the ubiquity of lattice distortions in an archetypal Mott system and calls for similar studies on other families of strongly correlated materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nanoscale modulation of flat bands via controllable charge density wave defects in 4⁢𝐻⁡𝑏−Ta⁢S 2

Electron correlation is a main driver of exotic quantum phases and their interplay. The 4H b-TaS 2 system, possessing an intrinsic heterostructure of 1T- and 1H -TaS 2 monolayers, offers a unique opportunity to control electron correlation by distorting the atomic lattice or tuning interlayer coupling. Here, we investigated intrinsically deformed charge-density waves (CDWs) in the 1T layer of 4H b-TaS 2 to elucidate and control their effects on flat bands using scanning tunneling microscopy and spectroscopy (STM/S) combined with first-principles calculations. We identified two types of CDW defects: Type 1 has structural distortion and locally suppressed flat bands, while Type 2 features an increased flat band filling factor of intact CDW structure. Density functional theory calculations indicate that a sulfur vacancy in the 1T layer distorts the CDW structure and gives rise to a Type 1, whereas a sulfur vacancy in the 1H layer reduces the interlayer charge transfer and leads to a Type 2. Furthermore, we demonstrated creating and erasing individual CDW defects via STM manipulation. Here, our findings provide a pathway to not only tune flat bands but also selectively manipulate the interaction between CDW, the atomic lattice, and interlayer coupling in strongly correlated systems with atomic precision.

Charge density waves↗