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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Effect of Ligand Polarity on the Internal Dipoles and Ferroelectric Distortion in BaTiO 3 Nanocubes

Here, surface adsorbates and surrounding matrix species have been demonstrated to affect the properties of nanoscale ferroelectrics and nanoscale ferroelectric composites; potentially counteracting performance losses that can occur in small particle sizes. In this work, the effects of nonpolar oleic acid (OA) and polar tetrafluoroborate (BF 4 - ) ligand capping on the surface of various sizes of BaTiO 3 nanocubes have been investigated with combined neutron diffraction and neutron pair distribution function (PDF), density functional theory (DFT), and ab initio molecular dynamics (AIMD) methods. The low real space PDF region provides an unobstructed view of rhombohedral (split short and long) Ti-O distances in BaTiO 3 nanocubes, mimicking the well-established order-disorder local structure found in bulk BaTiO 3 . Interestingly, the intermediate-range order in nanocubes is found to be orthorhombic, rather than tetragonal. It is concluded that polar ligands adsorbed at BaTiO 3 surfaces stabilize the correlation length scale of local rhombohedral distortions in ferroelectric nanoparticles relative to nonpolar ligands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Tailored (La 0.2 Pr 0.2 Nd 0.2 Tb 0.2 Dy 0.2 ) 2 Ce 2 O 7 as a Highly Active and Stable Nanocatalyst for the Oxygen Evolution Reaction

Abstract Designing highly active and robust catalysts for the oxygen evolution reaction is key to improving the overall efficiency of the water splitting reaction. It has been previously demonstrated that evaporation induced self‐assembly (EISA) can be used to synthesize highly porous and high surface area cerate‐based fluorite nanocatalysts, and that substitution of Ce with 50% rare earth (RE) cations significantly improves electrocatalyst activity. Herein, the defect structure of the best performing nanocatalyst in the series are further explored, Nd 2 Ce 2 O 7 , with a combination of neutron diffraction and neutron pair distribution function analysis. It is found that Nd 3 + cation substitution for Ce in the CeO 2 fluorite lattice introduces higher levels of oxygen Frenkel defects and induces a partially reduced RE 1.5 Ce 1.5 O 5 +x phase with oxygen vacancy ordering. Significantly, it is demonstrated that the concentration of oxygen Frenkel defects and improved electrocatalytic activity can be further enhanced by increasing the compositional complexity (number of RE cations involved) in the substitution. The resulting novel compositionally‐complex fluorite– (La 0.2 Pr 0.2 Nd 0.2 Tb 0.2 Dy 0.2 ) 2 Ce 2 O 7 is shown to display a low OER overpotential of 210 mV at a current density of 10 mAcm −2 in 1M KOH, and excellent cycling stability. It is suggested that increasing the compositional complexity of fluorite nanocatalysts expands the ability to tailor catalyst design.

Chemistry↗
DOE OSTI2015

In Situ TEM Nanoindentation Studies on Stress-Induced Phase Transformations in Metallic Materials

Though abundant phase transformations are in general thermally driven processes, there are many examples wherein stresses can induce phase transformations. We applied numerous in situ techniques, such as in situ x-ray diffraction and neutron diffraction in order to reveal phase transformations. Recently, an in situ nanoindentation technique coupled with transmission electron microscopy demonstrated the capability to directly correlating stresses with phase transformations and microstructural evolutions at a submicron length scale. We briefly review in situ studies on stress-induced diffusional and diffusionless phase transformations in amorphous CuZrAl alloy and NiFeGa shape memory alloy. Moreover, in the amorphous CuZrAl, in situ nanoindentation studies show that the nucleation of nanocrystals (a diffusional process) occurs at ultra-low stresses manifested by a prominent stress drop. In the NiFeGa shape memory alloy, two distinctive types of martensitic (diffusionless) phase transformations accompanied by stress plateaus are observed, including a reversible gradual phase transformation at low stress levels, and an irreversible abrupt phase transition at higher stress levels.

36 MATERIALS SCIENCE↗
DOE OSTI2020

IMAGINE: The neutron protein crystallography beamline at the high flux isotope reactor

IMAGINE is a high intensity, quasi-Laue neutron crystallography beamline developed at the 85 MW High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory (ORNL). This state-of-the-art facility for neutron-diffraction enables neutron protein structures to be determined at or near atomic resolutions from crystals with volumes of < 1 mm 3 and unit cell edges of < 150 Å. The beamline features include elliptical focusing mirrors that deliver neutrons into a 2.0 × 3.2 mm 2 focal spot at the sample position, and variable short and long wavelength cutoff optics that provide automated exchange between multiple wavelength configurations. The beamline is equipped with a single-axis goniometer, neutron-sensitive cylindrical image plate detector and room temperature and cryogenic sample environments. This article describes the beamline components, the diffractometer and the data collection and data analysis protocols that are used, and outlines the protein deuteration, crystallization and conventional crystallography capabilities that are available to users at ORNL's neutron facilities. We also present examples of the scientific questions being addressed at this beamline and highlight important findings in enzyme chemistry that have been made possible by IMAGINE.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

A review of in situ/operando studies of heterogeneous catalytic hydrogenation of CO 2 to methanol

Repurposing CO 2 into chemicals, one of the Carbon Dioxide Removal (CDR) strategies, still faces significant challenges in conversion and energy efficiency due to the lack of effective catalysts and processes. Fundamental understanding through in situ/operando investigations of the reaction mechanisms and catalyst structures is pivotal for developing the efficient catalysts. This paper reviews the past and recent in situ/operando studies of methanol synthesis from heterogeneous CO 2 hydrogenation over a few typical catalysts including Cu-based, oxide-based, and noble-metal-based catalysts. With the development of high-pressure reactors, in situ/operando IR, X-ray absorption spectroscopy (XAS), X-ray diffraction (XRD), neutron diffraction and imaging have been used to reveal the surface intermediates and structures of working catalysts under CO 2 hydrogenation conditions. On the one hand, the combined operando techniques shed light on working mechanisms for some catalytic systems. On the other hand, due to the complexity of selective CO 2 hydrogenation reaction and limited sensitivity of current accessible operando techniques to the surface structure of catalysts, it is still murky about the exact nature of the active sites at the surface/interface and how different sites promote different reaction paths. Furthermore, it is concluded that new methodologies for differentiating signals from different sites, and the development of surface-sensitive techniques for high pressure reactions are needed for providing structural descriptors of highly active and selective CO 2 conversion catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Inhibit the strain accumulation for 5V spinel cathode by mitigating the phase separation during high voltage stage

LiNi 0.5 Mn 1.5 O 4 (LNMO) spinel cathode is a potential cathode material for high-power, low-cost lithium-ion batteries (LIBs) due to its low raw material cost, high operating voltage and efficient lithium-ion transport channel. However, LNMO suffers from structural stability due to the two-phase-transformation during charge/discharge process, leading to poor cycling performance. Here, to address the issues, we have constructed a homogeneous aggregated LNMO cathode with a multifaceted primary particle, namely the LNMO with single-crystal secondary particles (SSP LNMO). Ex situ and in situ characterizations including the synchrotron X-ray diffraction, the neutron diffraction and full pouch cell validated that the SSP LNMO exhibit a single solid-solution reactions with a restrained lattice evolution during the delithiation/lithiation process. This is in contrast to the normal LNMO cathode, which demonstrates a significant two-phase transition from spinel Li 1-x Ni 0.5 Mn 1.5 O 4 to rock-salt MnO 2 at high voltage. Therefore, the SSP LNMO has greatly improved cycle life compared to the normal LNMO cathode. Overall, this study demonstrates the possibility of constructing LNMO based on primary-grain morphology modulation to improve the intrinsic stability of LIBs.

25 ENERGY STORAGE↗
DOE OSTI2025

Temperature-Dependent Structural Transition in Cu-Intercalated Trigonal CuYbSe 2

Rare-earth delafossites, ARCh 2 ; A = alkali metal, R = rare-earth, Ch = chalcogen which consist of intercalated rare-earth metal dichalcogenides, host frustrated triangular lattices that are fertile ground for exotic phenomena. In most cases, the triangular rare-earth sublattice arises from R-3m (No. 166) structures with three layers of rare-earth metal dichalcogenide octahedra or P6 3 /mmc (No. 194) structures with two such layers, analogous to those found in transition metal dichalcogenides. Substituting the alkali metal with Cu + yields a distinct trigonal crystal symmetry P-3m1 (No. 164) in these structures. This symmetry change alters the coordination environment from ASe 6 octahedra in R-3m AYbSe 2 to CuSe 4 tetrahedra in CuYbSe 2 , resulting in shortened rare-earth to rare-earth separations and significantly reduced interlayer distances. Using X-ray single-crystal diffraction, powder neutron diffraction, resistance, and specific heat measurements, a structural transition slightly below room temperature (258 K) is observed. The low-temperature structure is a lower-symmetry I2/m structure, accompanied by partial Cu-site vacancy ordering. The combination of Cu disorder and the triangular lattice geometry in CuYbSe 2 provides a promising platform for investigating frustrated magnetism and unconventional transport phenomena.

Chemical structure↗
DOE OSTI2020

Crystal and Electronic Structures of A 2 NaIO 6 Periodate Double Perovskites (A = Sr, Ca, Ba): Candidate Wasteforms for I-129 Immobilization

The synthesis, structure, and thermal stability of the periodate double perovskites A 2 NaIO 6 (A= Ba, Sr, Ca) were investigated in the context of potential application for the immobilization of radioiodine. A combination of X-ray diffraction and neutron diffraction, Raman spectroscopy, and DFT simulations were applied to determine accurate crystal structures of these compounds and understand their relative stability. The compounds were found to exhibit rock-salt ordering of Na and I on the perovskite B-site; Ba 2 NaIO 6 was found to adopt the Fm- 3 m aristotype structure, whereas Sr 2 NaIO 6 and Ca 2 NaIO 6 adopt the P 2 1 / n hettotype structure, characterized by cooperative octahedral tilting. DFT simulations determined the Fm- 3 m and P 2 1 / n structures of Ba 2 NaIO 6 to be energetically degenerate at room temperature, whereas diffraction and spectroscopy data evidence only the presence of the Fm- 3 m phase at room temperature, which may imply an incipient phase transition for this compound. The periodate double perovskites were found to exhibit remarkable thermal stability, with Ba 2 NaIO 6 only decomposing above 1050 °C in air, which is apparently the highest recorded decomposition temperature so far recorded for any iodine bearing compound. As such, these compounds offer some potential for application in the immobilization of iodine-129, from nuclear fuel reprocessing, with an iodine incorporation rate of 25–40 wt%. The synthesis of these compounds, elaborated here, is also compatible with both current conventional and future advanced processes for iodine recovery from the dissolver off-gas.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Position Assignment and Oxidation State Recognition of Fe and Co Centers in Heterometallic Mixed-Valent Molecular Precursors for the Low-Temperature Preparation of Target Spinel Oxide Materials

A series of mixed-valent, heterometallic (mixed-transition metal) diketonates that can be utilized as prospective volatile single-source precursors for the low-temperature preparation of M x M' 3–x O 4 spinel oxide materials is reported. Three iron–cobalt complexes with Fe/Co ratios of 1:1, 1:2, and 2:1 were synthesized by several methods using both solid-state and solution reactions. On the basis of nearly quantitative reaction yields, elemental analyses, and comparison of metal–oxygen bonds with those in homometallic analogues, heterometallic compounds were formulated as [Fe III (acac) 3 ][Co II (hfac) 2 ] (1), [Co II (hfac) 2 ][Fe III (acac) 3 ][Co II (hfac) 2 ] (2), and [Fe II (hfac) 2 ][Fe III (acac) 3 ][Co II (hfac) 2 ] (3). In the above heteroleptic complexes, the Lewis acidic, coordinatively unsaturated CoII/FeII centers chelated by two hexafluoroacetylacetonate (hfac) ligands maintain bridging interactions with oxygen atoms of acetylacetonate (acac) groups that chelate the neighboring Fe III metal ion. Preliminary assignment of Fe and Co positions/oxidation states in 1–3 drawn from X-ray structural investigation was corroborated by a number of complementary techniques. Single-crystal resonant synchrotron diffraction and neutron diffraction experiments unambiguously confirmed the location of Fe and Co sites in the molecules of dinuclear (1) and trinuclear (2) complexes, respectively. Direct analysis in real time mass spectrometry revealed the presence of Fe III - and Co II -based fragments in the gas phase upon evaporation of precursors 1 and 2 as well as of Fe III , Fe II , and Co II species for complex 3. Theoretical investigation of two possible “valent isomers”, [Fe II I(acac) 3 ][Co II (hfac) 2 ] (1) and [Co III (acac) 3 ][Fe II (hfac) 2 ] (1'), provided an additional support for the metal site/oxidation state assignment giving a preference of 6.48 kcal/mol for the experimentally observed molecule 1. Magnetic susceptibility measurements data are in agreement with the presence of high-spin FeIII and CoII magnetic centers with weak anti-ferromagnetic coupling between those in molecules of 1 and 2. Highly volatile heterometallic complexes 1–3 were found to act as effective single-source precursors for the low-temperature preparation of iron–cobalt spinel oxides Fe x Co 3–x O 4 known as important materials for diverse energy-related applications.

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

Understanding the Structure and Dynamics of Complex Biomembrane Interactions by Neutron Scattering Techniques

The membrane is one of the key structural materials of biology at the cellular level. Composed predominantly of a bilayer of lipids with embedded and bound proteins, it defines the boundaries of the cell and many organelles essential to life and therefore is involved in almost all biological processes. Membrane-specific interactions, such as drug binding to a membrane receptor or the interactions of an antimicrobial compound with the lipid matrix of a pathogen membrane, are of interest across the scientific disciplines. Herein we present a review, aimed at nonexperts, of the major neutron scattering techniques used in membrane studies: small-angle neutron scattering, neutron membrane diffraction, neutron reflectometry, quasielastic neutron scattering, and neutron spin echo. Neutron scattering techniques are well suited to studying biological membranes. The nondestructive nature of cold neutrons means that samples can be measured for long periods without fear of beam damage from ultraviolet, electron, or X-ray radiation, and neutron beams are highly penetrating, thus offering flexibility in samples and sample environments. Most important is the strong difference in neutron scattering lengths between the two most abundant forms of hydrogen, protium and deuterium. Changing the relative amounts of protium/deuterium in a sample allows the production of a series of neutron scattering data sets, enabling the observation of differing components within complex membrane architectures. This approach can be as simple as using the naturally occurring neutron contrast between different biomolecules to study components in a complex by changing the solution H 2 O/D 2 O ratio or as complex as selectively labeling individual components with hydrogen isotopes. This review presents an overview of each experimental technique with the neutron instrument configuration, related sample preparation and sample environment, and data analysis, highlighted by a special emphasis on using prominent neutron contrast to understand structure and dynamics. This review gives researchers a practical introduction to the often enigmatic suite of neutron beamlines, thereby lowering the barrier to taking advantage of these large-facility techniques to achieve new understandings of membranes and their interactions with other molecules.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Electro-Optic Modulation Using Metal-Free Perovskites

Electro-optic (EO) modulation is of interest to impart information onto an optical carrier. Inorganic crystals—most notably LiNbO 3 and BaTiO 3 —exhibit EO modulation and good stability, but are difficult to integrate with silicon photonic technology. Solution-processed organic EO materials are readily integrated but suffer from thermal degradation at the temperatures required in operating conditions for accelerated reliability studies. Hybrid organic–inorganic metal halide perovskites have the potential to overcome these limitations; however, these have so far relied on heavy metals such as lead and cadmium. Here, we report linear EO modulation using metal-free perovskites, which maintain the crystalline features of the inorganic EO materials and incorporate the flexible functionality of organic EO chromophores. We find that, by introducing a deficiency of cations, we reduce the symmetry in the perovskite crystal and produce thereby an increased EO response. The best-engineered perovskites reported herein showcase an EO coefficient of 14 pm V –1 at a modulation frequency of 80 kHz, an order of magnitude higher than in the nondefective materials. Furthermore, we observe split peaks in the X-ray diffraction and neutron diffraction patterns of the defective sample, indicating that the crystalline structure has been distorted and the symmetry reduced. Density functional theory (DFT) studies link this decreased symmetry to NH 4 + deficiencies. This demonstration of EO from metal-free perovskites highlights their potential in next-generation optical information transmission.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Molecular Insight into Fluorocarbon Adsorption in Pore Expanded Metal–Organic Framework Analogs

The rapid growth in the global energy demand for space cooling requires the development of more efficient environmental chillers for which adsorption-based cooling systems can be utilized. Here, in this contribution, we explore sorbents for chiller use via a pore-engineering concept to construct analogs of the 1-dimensional pore metal–organic framework MOF-74 by using elongated organic linkers and stereochemistry control. The prepared pore-engineered MOFs show remarkable equilibrium adsorption of the selected fluorocarbon refrigerant that is translated to a modeled adsorption-based refrigeration cycle. To probe molecular level interactions at the origin of these unique adsorption properties for this series of Ni-MOFs, we combined in situ synchrotron X-ray powder diffraction, neutron powder diffraction, X-ray absorption spectroscopy, calorimetry, Fourier transform infrared techniques, and molecular simulations. Our results reveal the coordination of fluorine (of CH2F in R134a) to the nickel(II) open metal centers at low pressures for each Ni-MOF analog and provide insight into the pore filling mechanism for the full range of the adsorption isotherms. The newly designed Ni-TPM demonstrates exceptional R134a adsorption uptake compared to its parent microporous Ni-MOF-74 due to larger engineered pore size/volume. The application of this adsorption performance toward established chiller conditions yields a working capacity increase for Ni-TPM of about 400% from that of Ni-MOF-74, which combined with kinetics directly correlates to both a higher coefficient of performance and a higher average cooling capacity generated in a modeled chiller.

Zheng, Jian↗
DOE OSTI2020

Strong Negative Thermal Expansion in a Low-Cost and Facile Oxide of Cu 2 P 2 O 7

Negative thermal expansion (NTE) behaviors have been observed in various types of compounds. The achievement in the merits of promising low-cost and facile NTE oxides remains challenging. In the present work, a simple and low-cost Cu 2 P 2 O 7 has been found to exhibit the strongest NTE among the oxides (alpha(v) similar to -27.69 X 10 -6 K -1 , 5-375 K). The complex NTE mechanism has been investigated by the combined methods of high-resolution synchrotron X-ray diffraction, neutron powder diffraction, X-ray pair distribution function, extended X-ray absorption fine structure spectroscopy, and density functional theory calculations. Interesting, the direct experimental evidence reveals that the coupling twist and rotation of PO 4 and CuO 5 polyhedra are the inherent factors for the NTE nature of Cu 2 P 2 O 7 , which is triggered by the transverse vibrations of oxygen atoms. The present new NTE material of Cu 2 P 2 O 7 also has been verified for the practical application.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Low temperature synthesis route and structural characterization of (Bi 0.5 A 0.5 )(Sc 0.5 Nb 0.5 )O 3 ( A = K + and Na + ) perovskites

We report two new perovskites, (Bi 0.5 A 0.5 )(Sc 0.5 Nb 0.5 )O 3 where A = K + and Na + , have been made phase pure for the first time. The synthesis procedure that prevented the formation of pyrochlore impurities is described. B -site ordering in A = K + is successfully achieved by prolonged heating. Combined Rietveld refinement on synchrotron X-ray diffraction and neutron diffraction data is used to determine the complex average structure of these materials. A = Na + crystallizes in the tetragonal P 4/ mbm space group and has disordered a 0 a 0 c + rotations of B O 6 octahedra. A = K + crystallizes in the cubic Pm m space group, but shows local A -site displacements in the [100] direction. Both materials are highly disordered but illustrate the potential of ( A )NbO 3 -BiScO 3 solid solutions as useful piezoelectrics or relaxors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Transition from an Antiferromagnetic Ground State to Robust Ferrimagnetic Order with Curie Temperature above 420 K in Manganese-based Antiperovskite-type Structures

Manganese (Mn)-based antiperovskite structures (Mn 3 AX, where A and X represent the 3d transition-metal elements and N or C atoms, respectively) have attracted growing attention because of their novel electronic and magnetic properties. However, the lack of an effective approach to regulate the magnetic coupling in Mn(3)AX crystal structure, particularly in antiferromagnetic ground states, hinders their further design and applications. Herein, robust high-temperature ferrimagnetic order with a Curie temperature (T C ) in the range of approximate to 390-420 K was successfully achieved in Mn 3 GaxNx (x = 0.5, 0.6, and 0.7) via composition-deficient engineering. A systematic investigation, including synchrotron X-ray diffraction, neutron powder diffraction, pair distribution function, X-ray absorption near-edge structure, magnetic characterization, and first-principles calculations, convincingly indicated that the redistribution of partial atoms in the antiferromagnetic ground state was responsible for the observed long-range magnetic order. These results not only provide a new perspective into the design and construction of high-temperature ferrimagnets based on the Mn 3 AX structure, but also open up a promising avenue for the further design of Mn 3 AX-based spintronic or other multifunctional devices.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Applying neutron transmission physics and 3D statistical full-field model to understand 2D Bragg-edge imaging

Bragg-edge imaging, which is also known as neutron radiography, has recently emerged as a novel crystalline characterization technique. Modelling of this novel technique by incorporating various features of the underlying microstructure (including the crystallographic texture, the morphological texture, and the grain size) of the material remains a subject of considerable research and development. In this paper, Inconel 718 samples made by additive manufacturing were investigated by neutron diffraction and neutron radiography techniques. The specimen features strong morphological and crystallographic textures and a highly heterogeneous microstructure. A 3D statistical full-field model is introduced by taking details of the microstructure into account to understand the experimental neutron radiography results. The Bragg-edge imaging and the total cross section were calculated based on the neutron transmission physics. A good match was obtained between the model predictions and experimental results at different incident beam angles with respect to the sample build direction. The current theoretical approach has the ability to incorporate 3D spatially resolved microstructural heterogeneity information and shows promise in understanding the 2D neutron radiography of bulk samples. With further development to incorporate the heterogeneity in lattice strain in the model, it can be used as a powerful tool in the future to better understand the neutron radiography data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Physical properties of the Ce 2 M Al 7 Ge 4 heavy-fermion compounds ( M = Co , Ir , Ni , Pd )

Here, we report the synthesis, crystal structure, and characterization by means of single-crystal x-ray diffraction, neutron powder diffraction, and magnetic, thermal, and transport measurements of the new heavy-fermion compounds Ce 2 MAl 7 Ge 4 (M=Co,Ir,Ni,Pd). These compounds crystallize in a noncentrosymmetric tetragonal space group P$\bar{4}$2 1 m, consisting of layers of square nets of Ce atoms separated by Ge-Al and M-Al-Ge blocks. Ce 2 CoAl 7 Ge 4 ,Ce 2 IrAl 7 Ge 4 , and Ce 2 NiAl 7 Ge 4 order magnetically below TM=1.8, 1.6, and 0.8 K, respectively. There is no evidence of magnetic ordering in Ce 2 PdAl 7 Ge 4 down to 0.4 K. Furthermore, the small amount of entropy released in the magnetic state of Ce 2 MAl 7 Ge 4 (M = Co, Ir, Ni) and the reduced specific heat jump at T M suggest a strong Kondo interaction in these materials. Ce 2 PdAl 7 Ge 4 shows non-Fermi liquid behavior, possibly due to the presence of a nearby quantum critical point.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Pseudospin-lattice coupling in the spin-orbit Mott insulator Sr 2 IrO 4

Spin-orbit entangled magnetic dipoles, often referred to as pseudospins, provide a new avenue to explore novel magnetism inconceivable in the weak spin-orbit coupling limit, but the nature of their low-energy interactions remains to be understood. In this paper, we present a comprehensive study of the static magnetism and low-energy pseudospin dynamics in the archetypal spin-orbit Mott insulator Sr 2 IrO 4 . We find that in order to understand even basic magnetization measurements, a formerly overlooked in-plane anisotropy is fundamental. In addition to magnetometry, we use neutron diffraction, inelastic neutron scattering, and resonant elastic and inelastic x-ray scattering to identify and quantify the interactions that determine the global symmetry of the system and govern the linear responses of pseudospins to external magnetic fields and their low-energy dynamics. We find that a pseudospin-only Hamiltonian is insufficient for an accurate description of the magnetism in Sr 2 IrO 4 and that pseudospin-lattice coupling is essential. In conclusion, this finding should be generally applicable to other pseudospin systems with sizable orbital moments sensitive to anisotropic crystalline environment

36 MATERIALS SCIENCE↗