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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Interfacial reconstruction effects in insulating double perovskite Nd2NiMnO6/SrTiO3 and Nd2NiMnO6/NdGaO3 thin films

Ferromagnetic insulating (FMI) double perovskite oxides (DPOs) A2BB′O6 with near-room-temperature Curie temperatures are promising candidates for ambient-temperature spintronics applications. To realize their potential, epitaxial stabilization of DPO films and understanding the effect of multiple broken symmetries across the film/substrate interface are crucial. This study investigates ultrathin films of the FMI Nd2NiMnO6 grown on SrTiO3 (STO) and NdGaO3 (NGO) substrates. By comparing growth on these substrates, we examine the influence of polarity and structural symmetry mismatches, which are absent in the NGO system. The interface exhibits immeasurable resistance in both cases. Using synchrotron x-ray diffraction, we show that films have three octahedral rotational domains because of the structural symmetry mismatch with the STO substrate. Furthermore, our coherent Bragg rod analysis of specular x-ray diffraction reveals a significant modification of the out-of-plane lattice parameter within a few unit cells at the film/substrate interface and the surface. This arises from polarity compensation and surface symmetry breaking, respectively. These structural alterations influence the Mn orbital symmetry, a dependence that we further confirm through x-ray linear dichroism measurements. Since the ferromagnetism in insulating DPOs is mediated by orbital-dependent superexchange interactions [Phys. Rev. Lett. 100, 186402 (2008)0031-900710.1103/PhysRevLett.100.186402], our study provides a framework for understanding the evolution of magnetism in ultrathin geometry.

Bhattacharya, Nandana↗
DOE OSTI2023

Lamellar fluctuations melt ferroelectricity.

We consider a standard Ginzburg-Landau model of a ferroelectric whose electrical polarization is coupled to gradients of elastic strain. At the harmonic level, such flexoelectric interaction is known to hybridize acoustic and optic phonon modes and lead to phases with modulated lattice structures that precede the state with spontaneously broken inversion symmetry. Here, we use the self-consistent phonon approximation to calculate the effects of thermal and quantum polarization fluctuations on the bare hybridized modes to show that such long-range modulated order is unstable at all temperatures. We discuss the implications for the nearly ferroelectric SrTiO3 and KTaO3, and we propose that these systems are melted versions of an underlying modulated state that is dominated by nonzero momentum thermal fluctuations except at the very lowest temperatures.

Guzman-Verri, G. G.↗
DOE OSTI2020

Unexpected crystalline homogeneity from the disordered bond network in La(Cr 0.2 Mn 0.2 Fe 0.2 Co 0.2 Ni 0.2 )O 3 films

Designing and understanding functional electronic and magnetic properties in perovskite oxides requires controlling and tuning the underlying crystal lattice. In this work, we report the structure, including oxygen and cation positions, of a single-crystal, entropy stabilized perovskite oxide film of La(Cr 0.2 Mn 0.2 Fe 0.2 Co 0.2 Ni 0.2 )O 3 grown on SrTiO3 (001). The parent materials range from orthorhombic (LaCrO 3 , LaMnO 3 , and LaFeO 3 ) to rhombohedral (LaCoO 3 and LaNiO 3 ), and first principles calculations indicate that these structural motifs are nearly degenerate in energy and should be highly distorted site to site. Despite this extraordinary local configurational disorder on the B-site sublattice, we find a structure with unexpected macroscopic crystalline homogeneity with a clear orthorhombic unit cell, whose orientation is demonstrated to be controlled by the strain and crystal structure of the substrate for films grown on (La 0.3 Sr 0.7 )(Al 0.65 Ta 0.35 )O 3 and NdGaO 3 (110). Furthermore, quantification of the atom positions within the unit cell reveals that the orthorhombic distortions are small, close to LaCrO 3, which may be driven by a combination of disorder averaging and the average ionic radii. This is a step toward understanding the rules for designing crystal motifs and tuning functional properties through controlled configurational complexity.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Hybrid molecular beam epitaxy growth of BaTiO 3 films

The ability to reproducibly synthesize thin films with precise composition and controlled structure is essential for fundamental study and mass production. Here, we demonstrate the hybrid molecular beam epitaxy (MBE) growth of epitaxial, single crystalline BaTiO3 films with different thicknesses on Nb-doped SrTiO3 substrates with atomically smooth surfaces. By combining scanning transmission electron microscopy, temperature-dependent high-resolution x-ray diffraction, reflection high-energy electron diffraction, and atomic force microscopy, we study the effect of growth conditions and the interplay between stoichiometry and epitaxial strain on the resulting structure. Furthermore, we demonstrate a close to bulk-like ferroelectric phase transition in thicker films and highlight the effect of strain on the phase transition temperature. This work establishes the hybrid MBE approach for the growth of heteroepitaxial BaTiO3 films on conducting substrates with scalable thickness and controlled stoichiometry.

Materials Science↗
DOE OSTI2025

Machine-learning-enabled on-the-fly analysis of RHEED patterns during thin film deposition by molecular beam epitaxy

Thin film deposition is a fundamental technology for the discovery, optimization, and manufacturing of functional materials. Deposition by molecular beam epitaxy (MBE) typically employs reflection high-energy electron diffraction (RHEED) as a real-time in situ probe of the growing film. However, the state-of-the-art for RHEED analysis during deposition requires human observation. Here, we present an approach using machine learning (ML) methods to monitor, analyze, and interpret RHEED images on-the-fly during thin film deposition. In the analysis workflow, RHEED pattern images are collected at one frame per second and featurized using a pretrained deep convolutional neural network. The feature vectors are then statistically analyzed to identify changepoints; these changepoints can be related to changes in the deposition mode from initial film nucleation to a transition regime, smooth film deposition, and in some cases, an additional transition to a rough, islanded deposition regime. The feature vectors are additionally analyzed via graph analysis and community classification. The graph is quantified as a stabilization plot, and we show that inflection points in the stabilization plot correspond to changes in the growth regime. The full RHEED analysis workflow is termed RHAAPsody and includes data transfer and output to a visual dashboard. We demonstrate the functionality of RHAAPsody by analyzing the precaptured RHEED images from epitaxial depositions of anatase TiO2 on SrTiO3(001) and show that the analysis workflow can be executed in less than 1 s. Our approach shows promise as one component of ML-enabled real-time feedback control of the MBE deposition process.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Phenomenology of Intermediate Molecular Dynamics at Metal-Oxide Interfaces

Reaction intermediates buried within a solid-liquid interface are difficult targets for physiochemical measurements. They are inherently molecular and locally dynamic, while their surroundings are extended by a periodic lattice on one side and the solvent dielectric on the other. Challenges compound on a metal-oxide surface of varied sites and especially so at its aqueous interface of many prominent reactions. Recently, phenomenological theory coupled with optical spectroscopy has become a more prominent tool for isolating the intermediates and their molecular dynamics. The following article reviews three examples of the SrTiO3-aqueous interface subject to the oxygen evolution from water: reaction-dependent component analyses of time-resolved intermediates, a Fano resonance of a mode at the metal-oxide–water interface, and reaction isotherms of metastable intermediates. The phenomenology uses parameters to encase what is unknown at a microscopic level to then circumscribe the clear and macroscopically tuned trends seen in the spectroscopic data.

Chemistry↗
DOE OSTI2020

Materials Data on Sr2ZrTiO6 by Materials Project

SrTiO3(SrZrO3) crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–3.09 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. All Zr–O bond lengths are 2.11 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Zr4+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Zr4+, and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2ZrTiO6 by Materials Project

SrTiO3(SrZrO3) crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.88 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.96 Å. Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent ZrO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Zr–O bond distances ranging from 2.04–2.31 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ti–O bond distances ranging from 1.82–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Zr4+, and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Zr4+, and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

On the Remarkable Superconductivity of FeSe and Its Close Cousins

Emergent electronic phenomena in iron-based superconductors have been at the forefront of condensed matter physics for more than a decade. Much has been learned about the origins and intertwined roles of ordered phases, including nematicity, magnetism, and superconductivity, in this fascinating class of materials. In recent years, focus has been centered on the peculiar and highly unusual properties of FeSe and its close cousins. This family of materials has attracted considerable attention due to the discovery of unexpected superconducting gap structures, a wide range of superconducting critical temperatures, and evidence for nontrivial band topology, including associated spin-helical surface states and vortex-induced Majorana bound states. Here, we review superconductivity in iron chalcogenide superconductors, including bulk FeSe, doped bulk FeSe, FeTe1−xSex, intercalated FeSe materials, and monolayer FeSe and FeTe1−xSex on SrTiO3. We focus on the superconducting properties, including a survey of the relevant experimental studies, and a discussion of the different proposed theoretical pairing scenarios. In the last part of the paper, we review the growing recent evidence for nontrivial topological effects in FeSe-related materials, focusing again on interesting implications for superconductivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1971

Inorganic photochromic and cathodochromic recording materials.

Discussion of studies at RCA Laboratories of the properties of rare-earth-doped CaF2, transition-metal-doped SrTiO3 and iron- or sulfur-doped sodalite as photochromic materials which change color during light or electron beam exposures. Particular attention is given to their photochromic characteristics in single-crystal and powder forms and to their cathodochromic properties in powder form. Details are given on the photochromic mechanisms, spectra, optical density, thermal decay rates, and coloring and bleaching efficiency of their single crystals and on the diffuse reflectance spectra, saturated photochromic contrast ratio, switching and erase sensitivities, and cathodochromic excitation of their photochromic powders. The many attractive characteristics of these materials when used in display storage systems are indicated.

Duncan, R. C., Jr.↗
NASA NTRS1976

Photoelectrochemical cells - Conversion of intense optical energy

Conversion of optical energy to chemical energy and/or electrical energy using wet photoelectrochemical cells is described. Emphasis is on (1) the photoelectrolysis of H2O to H2 and O2 using cells having n-type semiconductor photoelectrodes fabricated from TiO2, SnO2, SrTiO3, KTaO3, and KTa(0.77)Nb(0.23)O3, and (2) the conversion of light to electrical energy using CdSe- and CdS-based cells with polysulfide electrolytes.

Wrighton, M. S.↗
NASA NTRS1977

Superconductivity of polar many-valley semiconductors and semimetals

A polar, degenerate semiconductor with two equivalent isotropic valleys, and a semimetal with equal effective masses for the holes and electrons were studied within the framework of a modified Gurevich-Larkin-Firsov model by taking into account the intervalley pairing. Concentration dependencies are found for the critical temperature which agree qualitatively with experimental data for SrTiO3 and BaPb(1-x)Bi(x)O3.

Gabovich, A. M.↗
NASA NTRS1978

Photoelectrolysis of water at high current density - Use of laser light excitation of semiconductor-based photoelectrochemical cells

In the present paper, some results are given for UV laser light irradiation of the photoanode (SnO2, SrTiO3, or TiO2) in a cell for the light-driven electrolysis of H2O, at radiation intensities of up to 380 W/sq cm. The properties of the anode material are found to be independent of light intensity. Conversion of UV light to stored chemical energy in the form of 2H2/O2 from H2O was driven at a rate of up to 30 W/sq cm. High O2 evolution rates at the irradiated anodes without changes in the current-voltage curves are attributed to the excess oxidizing power associated with photogenerated holes. A test for this sort of hypothesis for H2 evolution at p-type materials is proposed.

Wrighton, M. S.↗
NASA NTRS1981

Photovoltage response to temperature change at oxide semiconductor electrodes

A study has been carried out on single crystal electrodes of TiO2, SrTiO3, and alpha-Fe2O3 and polycrystalline WO3 to investigate the effect of cell temperature on the onset potential of n-type oxide semiconductor electrodes. It is found that the change of the onset potential with temperature is due to the potential change across the Helmholtz layer. The amount of this change depends on the point of zero zeta potential (pzzp) of the semiconductor electrode. The possibility of increasing the solar-to-chemical energy conversion efficiency of a photochemical cell by increasing the cell temperature is discussed.

Reichman, B.↗
NASA NTRS1989

Sequentially evaporated thin Y-Ba-Co-O superconducting films on microwave substrates

The development of high T sub c superconducting thin films on various microwave substrates is of major interest in space electronic systems. Thin films of YBa2Cu3O(7-Delta) were formed on SrTiO3, MgO, ZrO2 coated Al2O3, and LaAlO3 substrates by multi-layer sequential evaporation and subsequent annealing in oxygen. The technique allows controlled deposition of Cu, BaF2 and Y layers, as well as the ZrO buffer layers, to achieve reproducibility for microwave circuit fabrication. The three layer structure of Cu/BaF2/Y is repeated a minimum of four times. The films were annealed in an ambient of oxygen bubbled through water at temperatures between 850 C and 900 C followed by slow cooling (-2 C/minute) to 450 C, a low temperature anneal, and slow cooling to room temperature. Annealing times ranged from 15 minutes to 5 hrs. at high temperature and 0 to 6 hr. at 450 C. Silver contacts for four probe electrical measurements were formed by evaporation followed with an anneal at 500 C. The films were characterized by resistance-temperature measurements, energy dispersive X-ray spectroscopy, X-ray diffraction, and scanning electron microscopy. Critical transition temperatures ranged from 30 K to 87 K as a function of the substrate, composition of the film, thicknesses of the layers, and annealing conditions. Microwave ring resonator circuits were also patterned on these MgO and LaAlO3 substrates.

Valco, G. J.↗
NASA NTRS1990

Millimeter wave surface resistance of RBa2Cu3O(7-delta) (R=Y,Eu,Dy,Sm,Er) superconductors

The measurements are reported of the millimeter wave surface resistance R(sub s) at 58.6 GHz of bulk samples of RBa2Cu3O(7-delta) (R = Y,Eu,Dy,Sm,Er) and of YBa2Cu3O(7-delta) superconducting films, in the temperature range from 20 to 300 K. The bulk samples were prepared by cold pressing the powders of RBa2Cu3O(7-delta) into one in. disks. The powders were prepared by several sinterings in one atmosphere of oxygen at 925 C, with grindings between sinterings, to obtain the superconducting phase. The thin films were deposited on SrTiO3 and LaGaO3 substrates by pulsed laser ablation. Each sample was measured by replacing the end wall of a gold-plated Te sub 013 circular mode copper cavity with the sample and determining the cavity quality factor . From the difference in the Q-factor of the cavity, with and without the sample, the R(sub s) of the sample was determined.

Miranda, F. A.↗
NASA NTRS1990

Photoresponse of YBa2Cu3O(7-delta) granular and epitaxial superconducting thin films

The response is reported of thin films of YBa2Cu3O(7-delta) with either a very grainy or a smooth epitaxial morphology to visible radiation. SrTiO3 substrates were employed for both types of films. The grainy films were formed by sequential multi-layer electron beam evaporation while the epitaxial films were formed by laser ablation. Both films were patterned into H shaped detectors via a negative photolithographic process employing a Br/ethanol etchant. The bridge region of the H was 50 microns wide. The patterned films formed by laser ablation and sequential evaporation had critical temperatures of 74 K and 72 K respectively. The bridge was current biased and illuminated with chopped He-Ne laser radiation and the voltage developed in response to the illumination was measured. A signal was detected only above the critical temperature and the peak of the response coincided with the resistive transition for both types of films although the correspondence was less exact for the grainy film. The details of the responses and their analysis are presented.

Valco, G. J.↗
NASA NTRS1990

Ellipsometric study of YBa2Cu3O(7-x) laser ablated and co-evaporated films

High temperature superconducting films of YBa2Cu3O(7-x) (YBCO were grown on SrTiO3, LaA1O3, and YSZ substrates using two techniques: excimer laser ablation with in situ annealing and co-evaporation of Y, Cu, and BaF2 with ex-situ annealing. Film thicknesses were typically 5000 A, with predominant c-axis alignment perpendicular to the substrate. Critical temperatures up to Tc(R=O)=90 K were achieved by both techniques. Ellipsometric measurements were taken in the range 1.6 to 4.3 eV using a variable angle spectroscopic ellipsometer. The complex dielectric function of the laser ablated films was reproducible from run to run, and was found to be within 10 percent of that previously reported for (001) oriented single crystals. A dielectric overlayer was observed in these films, with an index of refraction of approximately 1.55 and nearly zero absorption. For the laser ablated films the optical properties were essentially independent of substrate material. The magnitude of the dielectric function obtained for the co-evaported films was much lower than the value reported for single crystals, and was sample dependent.

Alterovitz, S. A.↗