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At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

PRMT1-mediated arginine methylation controls ATXN2L localization

Arginine methylation is a posttranslational modification that is of importance in diverse cellular processes. Recent proteomic mass spectrometry studies reported arginine methylation of ataxin-2-like (ATXN2L), the paralog of ataxin-2, a protein that is implicated in the neurodegenerative disorder spinocerebellar ataxia type 2. Here, we investigated the methylation state of ATXN2L and its significance for ATXN2L localization. We first confirmed that ATXN2L is asymmetrically dimethylated in vivo, and observed that the nuclear localization of ATXN2L is altered under methylation inhibition. We further discovered that ATXN2L associates with the protein arginine-N-methyltransferase 1 (PRMT1). Finally, we showed that neither mutation of the arginine–glycine-rich motifs of ATXN2L nor methylation inhibition alters ATXN2L localization to stress granules, suggesting that methylation of ATXN2L is probably not mandatory. - Highlights: • ATXN2L is asymmetrically dimethylated in vivo. • ATXN2L interacts with PRMT1 under normal and stress conditions. • PRMT1-mediated dimethylation of ATXN2L controls its nuclear localization. • ATXN2L localization to stress granules appears independent of its methylation state.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Myosin Id localizes in dendritic spines through the tail homology 1 domain

Highlights: • Myosin Id is a synapse-related molecule that binds to actin filaments. • Myosin Id localizes in dendritic spines of primary hippocampal neurons. • The tail homology 1 domain is critical for the localization of myosin Id. Dendritic spines, the postsynaptic compartments at excitatory synapses, are capable of changing their shape and size to modulate synaptic transmission. The actin cytoskeleton and a variety of actin-binding proteins play a critical role in the dynamics of dendritic spines. Class I myosins are monomeric motor proteins that move along actin filaments using the energy of ATP hydrolysis. Of these class I myosins, myosin Id, the mammalian homolog of Drosophila Myo31DF, has been reported to be expressed in neurons, whereas its subcellular localization in neurons remained unknown. Here, we investigated the subcellular localization of myosin Id and determined the domain responsible for it. We found that myosin Id is enriched in the F-actin-rich pseudopodia of HEK293T cells and in the dendritic spines of primary hippocampal neurons. Both deletion and substitution of the tail homology 1 (TH1) domain drastically diminishes its colocalization with F-actin. In addition, the mutant form lacking the TH1 domain is less distributed in dendritic spines than is the full-length form. Taken together, our findings reveal that myosin Id localizes in dendritic spines through the TH1 domain.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Oxysterol-binding protein-related protein (ORP) 6 localizes to the ER and ER-plasma membrane contact sites and is involved in the turnover of PI4P in cerebellar granule neurons

Oxysterol-binding protein (OSBP)-related proteins (ORPs) are conserved lipid binding proteins found in organisms ranging from yeast to mammals. Recent findings have indicated that these proteins mainly localize to contact sites of 2 different membranous organelles. ORP6, a member of the ORP subfamily III, is one of the least studied ORPs. Using approaches in molecular cell biology, we attempted to study the characteristics of ORP6 and found that ORP6 is abundantly expressed in mouse cultured neurons. Deconvolution microscopy of cultured cerebellar granular cells revealed that ORP6 is localized to the endoplasmic reticulum (ER) and ER–plasma membrane (PM) contact sites, where it co-localized with extended synaptotagmin2 (E-Syt2), a well-known ER–PM contact site marker. E-Syt2 also co-localized with ORP3, another subfamily III member, and ORP5, a subfamily IV member. However, ORP5 does not distribute to the same ER-PM contact sites as subfamily III members. Also, the co-expression of ORP3 but not ORP5 altered the distribution of ORP6 into the processes of cerebellar neurons. Immunoprecipitation demonstrated binding between the intermediate region of ORP6 and ORP3 or ORP6 itself. Additionally, the localization of ORP6 in the PM decreased when co-expressed with the intermediate region of ORP6, in which the pleckstrin homology (PH) domain and OSBP-related ligand binding domain (ORD) are deleted. Over-expression of this intermediate region shifted the location of a phophtidylinositol-4-phosphate (PI4P) marker from the Golgi to the PM. Knockdown of ORP6 resulted in the same shift of the PI4P marker. Collectively, our data suggests that the recruitment of ORP6 to ER–PM contact sites is involved in the turnover of PI4P in cerebellar granular neurons.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Influence of Cation Size on the Local Atomic Structure and Electronic Properties of Ta Perovskite Oxynitrides

Partial anion substitution in transition metal oxides provides rich opportunities to control and tune physical and chemical properties, for example, combining the merits of oxides and nitrides. In addition, the possibility of resulting anion sublattice order provides a means to target polar and chiral structures based on a wide array of accessible structural archetypes by design. Here, in this work, we investigate the local structures of a family of perovskite tantalum oxynitrides—ATaO 2 N (A = Ba, Sr, and Ca)—using a combination of experimental and theoretical approaches including neutron total scattering, density functional theory (DFT), and ab initio molecular dynamics (AIMD) simulations. We present the first experimental study of chemical short-range order (CSRO) in CaTaO 2 N, confirming local cis N ordering of the anion sub-lattice. Our systematic exploration of a local structure across the A cation size series (from the larger Ba to the smaller Ca) reveals a perovskite motif increasingly distorted with respect to long-range average structures. DFT and AIMD simulations support the observed trends. Overall, structures with cis ordering of the nitrogen anions in each TaO 4 N 2 octahedron are favored over those with trans ordering. With diminishing A cation size, local cis ordering and Ta off-centering play decreasing roles in overall lattice stability, overshadowed by the stabilizing effects of octahedral tilting. The influence of these factors on local dipole formation and frustrated dipole ordering are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Local Embedding and Effective Downfolding in the Auxiliary-Field Quantum Monte Carlo Method

A local embedding and effective downfolding scheme has been developed and implemented in the auxiliary-field quantum Monte Carlo (AFQMC) method. A local cluster in which electrons are fully correlated is defined, and the frozen orbital method is used on the remainder of the system to construct an effective Hamiltonian, which operates within the local cluster. Local embedding, which involves only the occupied sector, has previously been employed in the context of Co/graphene. Here, the methodology is extended in order to allow for effective downfolding of the virtual sector, thus allowing for significant reduction in the computational effort required for AFQMC calculations. The system size, which can be feasibly treated with AFQMC, is therefore greatly extended as only a single local cluster is explicitly correlated at the AFQMC level of theory. The approximation is controlled by the separate choice of the spatial size of the active occupied region (Ro) and of the active virtual region (Rv). In conclusion, the systematic dependence of the AFQMC energy on Ro and Rv is investigated, and it is found that relative AFQMC energies of physical and chemical interest converge rapidly to the full AFQMC treatment (i.e., using no embedding or downfolding).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Quantum Photon Sources in WSe 2 Monolayers Induced by Weakly Localized Strain Fields

Quantum emitters in semiconductor transition metal dichalcogenide (TMD) monolayers hold great promise for many quantum optics applications due to the intriguing properties afforded by the host materials. The creation of localized excitonic states in two-dimensional semiconductors is also fundamentally interesting. Local strain engineering of TMD monolayers has been attested to be a viable approach for creating quantum emitters. However, despite the ubiquitous existence of local topography variations in the structures used to create strain gradients in the TMD monolayers, an understanding of their influence on the strain fields and exciton trapping is notably lacking, especially on the nanoscale. In this study, we investigate WSe 2 monolayers deposited on the edges of asfabricated trenches, which are deemed to induce 1D delocalized strain profiles in the monolayers, and observe optical signatures of weakly confined excitonic states supporting biexciton emission. Here, our numerical simulations of the strain distributions suggest that the quantum emitters originate from quasi-1D like localized strain profiles induced by local topography variations at the trench edges. These findings have strong implications toward the controlled creation of quantum emitters in TMD monolayers and their efficient coupling to photonic structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Imaging Charged Exciton Localization in van der Waals WSe 2 /MoSe 2 Heterobilayers

Exciton localization in transition-metal dichalcogenide monolayers is behind a variety of interesting phenomena and applications, including broad-spectrum solar cells and singlephoton emissions. Strain fields at the periphery of topographically distinct features such as nanoscopic bubbles were recently associated with localized charge-neutral excitons. Here, we use tip-enhanced photoluminescence (PL) to visualize excitons in WSe 2 /MoSe 2 heterobilayers (HBL). We find strong optical emission from charged excitons, particularly positively charged trions, in HBL supported by interlayer charge transfer. Our results reveal strong trion confinement, with a localization length scale comparable to the trion size, at the apex region inside individual nanoscopic bubbles. Nano-PL mapping also shows sub-10 nm spatial variations in the localized trion emission spectra, which stem from atomic-scale potential energy fluctuations. These findings demonstrate the possibility of confining charged exciton complexes that are electrically tunable, opening up further opportunities to probe many-body exciton physics, and to explore additional possible sites for strong exciton localization that can lead to quantum emissions.

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

Highly Localized Charge Transfer Excitons in Metal Oxide Semiconductors

The ability to observe charge localization in photocatalytic materials on the ultrafast time scale promises to reveal important correlations between excited state electronic structure and photochemical energy conversion. Of particular interest is the ability to determine hole localization in the hybridized valence band of transition metal oxide semiconductors. Using femtosecond extreme ultraviolet reflection absorption (XUV-RA) spectroscopy we directly observe the formation of photoexcited electrons and holes in Fe 2 O 3 , Co 3 O 4 , and NiO occurring within the 100 fs instrument response. In each material, holes localize to the O 2p valence band states as probed at the O L 1 -edge, while electrons localize to metal 3d conduction band states on this same time scale as probed at the metal M 2,3 -edge. Chemical shifts at the O L 1 -edge enable unambiguous comparison of metal–oxygen (M–O) bond covalency. In conclusion, pump flux dependent measurements show that the exciton radius is on the order of a single M–O bond length, revealing a highly localized nature of exciton in each metal oxide studied.

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

X-ray and Optical Circular Dichroism as Local and Global Ultrafast Chiral Probes of [12]Helicene Racemization

Optical circular dichroism (OCD) is a well-established technique for probing molecular chirality typically in the UV-visible window. Although molecular chirality is usually related to a chiral center, it can alternatively describe a global structure. The electronic transitions are then delocalized and OCD is said to probe the global chirality. Recent advances controlling the polarization and spatial structure of X-ray beams have led to novel spectroscopic techniques such as X-ray circular dichroism (XCD), which can exploit the localized nature of the X-ray electronic transitions. XCD is thus sensitive to local structures and the relevant chirality probed with it can be referred as local. Here, we use the racemization mechanism of the [12]Helicene as a model to assess the capabilities of OCD and XCD as probes of global and local chiralities. In conclusion, our simulations suggest that XCD is a reliable spectroscopic technique for probing the local chirality of molecules, suggesting the further development of this experimental technique.

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

Simultaneous Development of Antiferromagnetism and Local Symmetry Breaking in a Kagome Magnet (Co 0.45 Fe 0.55 )Sn

CoSn and FeSn, two kagome-lattice metals, have recently attracted significant attention as hosts of electronic flat bands and emergent physical properties. However, current understandings of their physical properties are limited to knowledge of the average crystal structure. Here, we report the Fe-doping induced coemergence of the antiferromagentic (AFM) order and local symmetry breaking in (Co 0.45 Fe 0.55 )Sn. Rietveld analysis on the neutron and synchrotron X-ray diffraction data indicates A-type antiferromagnetic order with the moment pointing perpendicular to the kagome layers, associated with the anomaly in the MSn(1) 2 Sn(2) 4 (M = Co/Fe) octahedral distortion and the lattice constant c. Reverse Monte Carlo (RMC) modeling of the synchrotron X-ray total scattering results captured the subtle local orthorhombic distortion involving off-axis displacements of Sn(2). Our results indicate that the stable hexagonal lattice above T N becomes unstable once the A-type AFM order is formed below T N . Here we argue that the local symmetry breaking has a magnetic origin, since the spatially varied M–Sn(2) bond lengths arise from out-of-plane magnetic exchange coupling J c via the exchange pathway M–Sn(2)–M. Our study provides comprehensive information on the crystal structure in both long-range scale and local scale, unveiling unique coupling between AFM order, octahedral distortion, and hidden local symmetry breaking.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Localized Symmetry Breaking for Tuning Thermal Expansion in ScF 3 Nanoscale Frameworks

The local symmetry, beyond the averaged crystallographic structure, tends to bring unu-sual performances. Negative thermal expansion is a peculiar physical property of solids. Here in this paper, we report the delicate design of the localized symmetry breaking to achieve the controllable thermal expansion in ScF 3 nano-scale frameworks. Intriguingly, an isotropic zero thermal expansion is concurrently engineered by localized symmetry breaking, with a remarkably low coefficient of thermal expansion of about +4.0×10-8/K up to 675K. This mechanism is investigated by the joint analysis of atomic pair dis-tribution function of synchrotron X-ray total scattering and extended X-ray absorption fine structure spectra. A localized rhombohedral distortion presumably plays a critical role in stiffening ScF 3 nano-scale frameworks and concomitantly suppressing transverse thermal vibrations of fluorine atoms. This physical scenario is also theoretically corroborated by the extinction of phonon modes with negative Grüneisen parameters in the rhombohedral ScF 3 . The present work opens an untraditional chemical modification to achieve controllable thermal expansion by breaking local symmetries of materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Magnetism and local symmetry breaking in a Mott insulator with strong spin orbit interactions

Study of the combined effects of strong electronic correlations with spin-orbit coupling (SOC) represents a central issue in quantum materials research. Predicting emergent properties represents a huge theoretical problem since the presence of SOC implies that the spin is not a good quantum number. Existing theories propose the emergence of a multitude of exotic quantum phases, distinguishable by either local point symmetry breaking or local spin expectation values, even in materials with simple cubic crystal structure such as Ba 2 NaOsO 6 . Experimental tests of these theories by local probes are highly sought for. Our local measurements designed to concurrently probe spin and orbital/lattice degrees of freedom of Ba 2 NaOsO 6 provide such tests. As a result, we show that a canted ferromagnetic phase which is preceded by local point symmetry breaking is stabilized at low temperatures, as predicted by quantum theories involving multipolar spin interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Mechanical-force-induced non-local collective ferroelastic switching in epitaxial lead-titanate thin films

Ferroelastic switching in ferroelectric/multiferroic oxides plays a crucial role in determining their dielectric, piezoelectric, and magnetoelectric properties. In thin films of these materials, however, substrate clamping is generally thought to limit the electric-field- or mechanical-force-driven responses to the local scale. Here, we report mechanical-force-induced large-area, non-local, collective ferroelastic domain switching in PbTiO 3 epitaxial thin films by tuning the misfit-strain to be near a phase boundary wherein c/a and a 1 / a 2 nanodomains coexist. Phenomenological models suggest that the collective, c-a-c-a ferroelastic switching arises from the small potential barrier between the degenerate domain structures, and the large anisotropy of a and c domains, which collectively generates much larger response and large-area domain propagation. Large-area, non-local response under small stimuli, unlike traditional local response to external field, provides an opportunity of unique response to local stimuli, which has potential for use in high-sensitivity pressure sensors and switches.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effects of local compositional and structural disorder on vacancy formation in entropy-stabilized oxides from first-principles

Entropic stabilization has evolved into a strategy to create new oxide materials and realize novel functional properties engineered through the alloy composition. Achieving an atomistic understanding of these properties to enable their design, however, has been challenging due to the local compositional and structural disorder that underlies their fundamental structure-property relationships. Here, we combine high-throughput atomistic calculations and linear regression algorithms to investigate the role of local configurational and structural disorder on the thermodynamics of vacancy formation in (MgCoNiCuZn)O-based entropy-stabilized oxides (ESOs) and their influence on the electrical properties. We find that the cation-vacancy formation energies decrease with increasing local tensile strain caused by the deviation of the bond lengths in ESOs from the equilibrium bond length in the binary oxides. The oxygen-vacancy formation strongly depends on structural distortions associated with the local configuration of chemical species. Vacancies in ESOs exhibit deep thermodynamic transition levels that inhibit electrical conduction. By applying the charge-neutrality condition, we determine that the equilibrium concentrations of both oxygen and cation vacancies increase with increasing Cu mole fraction. Our results demonstrate that tuning the local chemistry and associated structural distortions by varying alloy composition acts an engineering principle that enables controlled defect formation in multi-component alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Observation of magnetic islands in tokamak plasmas during the suppression of edge-localized modes

In tokamaks, a leading platform for fusion energy, periodic filamentary plasma eruptions known as edge-localized modes occur in plasmas with high-energy confinement and steep pressure profiles at the plasma edge. These edge-localized modes could damage the tokamak wall but can be suppressed using small three-dimensional magnetic perturbations. Here we demonstrate that these magnetic perturbations can change the magnetic topology just inside the steep gradient region of the plasma edge. We identify signatures of a magnetic island, and their observation is linked to the suppression of edge-localized modes. We compare high-resolution measurements of perturbed magnetic surfaces with predictions from ideal magnetohydrodynamic theory where the magnetic topology is preserved. Although ideal magnetohydrodynamics adequately describes the measurements in plasmas exhibiting edge-localized modes, it proves insufficient for plasmas where these modes are suppressed. Nonlinear resistive magnetohydrodynamic modelling supports this observation. Our study experimentally confirms the predicted role of magnetic islands in inhibiting the occurrence of edge-localized modes. This will be beneficial for physics-based predictions in future fusion devices to control these modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Localized-itinerant dichotomy and unconventional magnetism in SrRu2O6

Electron correlations tend to generate local magnetic moments that usually order if the lattices are not too frustrated. The hexagonal compound SrRu$_2$O$_6$ has a relatively high N{\'e}el temperature but small local moments, which seem to be at odds with the nominal valence of Ru$^{5+}$ in the $t_{2g}^3$ configuration. Here, we investigate the electronic and magnetic properties of SrRu$_2$O$_6$ using density functional theory (DFT) combined with dynamical mean field theory (DMFT). We find that the strong hybridization between Ru $d$ and O $p$ states results in a Ru valence that is closer to $+4$, leading to the small ordered moment, consistent with a DFT prediction. While the agreement with DFT might indicate that SrRu$_2$O$_6$ is in the weak coupling regime, our DMFT studies provide evidence from the mass enhancement and local moment formation that indicate correlation effects play a significant role. The local moment per Ru site is about a factor 2 larger than the ordered moment at low temperatures and remains finite in the whole temperature range investigated. Our theoretical N{\'e}el temperature $\sim 700$~K is in reasonable agreement with experimental observations. Due to a small lattice distortion, the degenerate $t_{2g}$ manifold is split and the quasiparticle weight is renormalized significantly in the $a_{1g}$ state, while correlation effects in $e_g'$ states are about a factor of 2--3 weaker. SrRu$_2$O$_6$ is a unique system in which localized and itinerant electrons coexist with the proximity to an orbitally-selective Mott transition within the $t_{2g}$ sector.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Flexural phonons in supported graphene: from pinning to localization

We identify graphene layer on a disordered substrate as a system where localization of phonons can be observed. Generally, observation of localization for scattering waves is not simple, because the Rayleigh scattering is inversely proportional to a high power of wavelength. The situation is radically different for the out of plane vibrations, so-called flexural phonons, scattered by pinning centers induced by a substrate. In this case, the scattering time for vanishing wave vector tends to a finite limit. One may, therefore, expect that physics of the flexural phonons exhibits features characteristic for electron localization in two dimensions, albeit without complications caused by the electron-electron interactions. We confirm this idea by calculating statistical properties of the Anderson localization of flexural phonons for a model of elastic sheet in the presence of the pinning centers. Finally, we discuss possible manifestations of the flexural phonons, including the localized ones, in the electronic thermal conductance.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

The importance of localized modes spectral contribution to thermal conductivity in amorphous polymers

Abstract Polymers are a unique class of materials from the perspective of normal mode analysis. Polymers consist of individual chains with repeating units and strong intra-chain covalent bonds, and amorphous arrangements among chains with weak inter-chain van der Waals and for some polymers also electrostatic interactions. Intuitively, this strong heterogeneity in bond strength can give rise to special features in the constituent phonons, but such effects have not been studied deeply before. Here, we use lattice dynamics and molecular dynamics to perform modal analysis of the thermal conductivity in amorphous polymers. We find an abnormally large population of localized modes in amorphous polymers, which is fundamentally different from amorphous inorganic materials. Contrary to the common picture of thermal transport, localized modes in amorphous polymers are found to be the dominant contributors to thermal conductivity. We find that a significant portion of the localization happens within individual chains, but heat is dominantly conducted when localized modes involve two chains. These results suggest localized modes generally play a key role in thermal transport for different polymers. The results provide an alternative perspective on why polymer thermal conductivity is generally quite low and gives insight into how to potentially change it.

36 MATERIALS SCIENCE↗