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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

First-principles treatment of Mott insulators: linearized QSGW+DMFT approach

The theoretical understanding of emergent phenomena in quantum materials is one of the greatest challenges in condensed matter physics. In contrast to simple materials such as noble metals and semiconductors, macroscopic properties of quantum materials cannot be predicted by the properties of individual electrons. One of the examples of scientific importance is strongly correlated electron system. Neither localized nor itinerant behaviors of electrons in partially filled 3d, 4f, and 5f orbitals give rise to rich physics such as Mott insulators, high-temperature superconductors, and superior thermoelectricity, but hinder quantitative understanding of low-lying excitation spectrum. Here we present a new first-principles approach to strongly correlated solids. It is based on a combination of the quasiparticle self-consistent GW approximation and the dynamical mean-field theory. The sole input in this method is the projector to the set of correlated orbitals for which all local Feynman graphs are being evaluated. For that purpose, we choose very localized quasiatomic orbitals spanning large energy window, which contains most strongly hybridized bands, as well as upper and lower Hubbard bands. The self-consistency is carried out on the Matsubara axis. This method enables the first-principles study of Mott insulators in both their paramagnetic and antiferromagnetic phases. We illustrate the method on the archetypical charge transfer correlated insulators La 2 CuO 4 and NiO, and obtain spectral properties and magnetic moments in good agreement with experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2013

EVOLUTION OF GALAXIES AND THEIR ENVIRONMENTS AT z = 0.1-3 IN COSMOS

Large-scale structures (LSSs) out to z < 3.0 are measured in the Cosmic Evolution Survey (COSMOS) using extremely accurate photometric redshifts (photoz). The K{sub s} -band-selected sample (from Ultra-Vista) is comprised of 155,954 galaxies. Two techniques-adaptive smoothing and Voronoi tessellation-are used to estimate the environmental densities within 127 redshift slices. Approximately 250 statistically significant overdense structures are identified out to z = 3.0 with shapes varying from elongated filamentary structures to more circularly symmetric concentrations. We also compare the densities derived for COSMOS with those based on semi-analytic predictions for a {Lambda}CDM simulation and find excellent overall agreement between the mean densities as a function of redshift and the range of densities. The galaxy properties (stellar mass, spectral energy distributions (SEDs), and star formation rates (SFRs)) are strongly correlated with environmental density and redshift, particularly at z < 1.0-1.2. Classifying the spectral type of each galaxy using the rest-frame b - i color (from the photoz SED fitting), we find a strong correlation of early-type galaxies (E-Sa) with high-density environments, while the degree of environmental segregation varies systematically with redshift out to z {approx} 1.3. In the highest density regions, 80% of the galaxies are early types at z = 0.2 compared to only 20% at z = 1.5. The SFRs and the star formation timescales exhibit clear environmental correlations. At z > 0.8, the SFR density is uniformly distributed over all environmental density percentiles, while at lower redshifts the dominant contribution is shifted to galaxies in lower density environments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Thermoelectric power as a probe of density of states in correlated actinide materials: The case of PuCoGa 5 superconductor

We present measurements of the thermoelectric power of the plutonium-based unconventional superconductor PuCoGa 5 . The data is interpreted within a phenomenological model for the quasiparticle density of states of intermediate valence systems and the results are compared with results obtained from photoemission spectroscopy. The results are consistent with intermediate valence nature of 5f-electrons, furthermore, we propose that measurements of the Seebeck coefficient can be used as a probe of density of states in this material, thereby providing a link between transport measurements and photoemission in strongly correlated materials. Here, we discuss these results and their implications for the electronic structure determination of other strongly correlated systems, especially nuclear materials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Preserved entropy and fragile magnetism

Here, a large swath of quantum critical and strongly correlated electron systems can be associated with the phenomena of preserved entropy and fragile magnetism. In this overview we present our thoughts and plans for the discovery and development of lanthanide and transition metal based, strongly correlated systems that are revealed by suppressed, fragile magnetism, quantum criticality, or grow out of preserved entropy. We will present and discuss current examples such as YbBiPt, YbAgGe, YbFe 2 Zn 20 , PrAg 2 In, BaFe 2 As 2 , CaFe 2 As 2 , LaCrSb 3 and LaCrGe 3 as part of our motivation and to provide illustrative examples.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Quantum-classical hybrid algorithm using an error-mitigating N -representability condition to compute the Mott metal-insulator transition

Quantum algorithms for molecular electronic structure have been developed with lower computational scaling than their classical counterparts, but emerging quantum hardware is far from being capable of the coherence, connectivity, and gate errors required for their experimental realization. Here we propose a class of quantumclassical hybrid algorithms that computes the energy from a two-electron reduced density matrix (2-RDM). The 2-RDM is constrained by $N$-representability conditions, constraints for representing an $N$-electron wave function, which mitigate noise from the quantum circuit. We compute the strongly correlated dissociation of doublet H 3 into three hydrogen atoms. The hybrid quantum-classical computer matches the energies from full configuration interaction to 0.1 kcal/mol, one-tenth of “chemical accuracy,” even in the strongly correlated limit of dissociation. Furthermore, the spatial locality of the computed one-electron RDM reveals that the quantum computer accurately predicts the Mott metal-insulator transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1994

H II regions and the abundance properties of spiral galaxies

We investigate the relationships between the characteristic oxygen abundance, the radial abundance gradient, and the macroscopic properties of spiral galaxies by examining the properties of individual H II regions within those galaxies. Our observations of the line flux ratio (O II) lambda lambda 3726, 3729 + (O III) lambda lambda 4959, 5007)/H beta for 159 H II regions in 14 spiral galaxies are combined with published data to provide a sample of 39 disk galaxies for which (O II) + (O III)/H beta has been measured for at least five H II regions. We find that the characteristic gas-phase abundances and luminosities of spiral galaxies are strongly correlated. This relationship maps almost directly onto the luminosity-metallicity relationship of irregular galaxies and is also quite similar to that found for elliptical and dwarf spheroidal galaxies. Within our sample of spirals, a strong correlation between characteristic abundance and Hubble type also exists. The correlation between luminosity and Hubble type complicates the issue, but we discuss several interpretations of the correlations. The relationship between circular velocity and characteristic abundance is also discussed. We find that the slopes of the radial abundance gradients, when expressed in units of dex/isophotal radius, do not significantly correlate with either luminosity or Hubble type. However, the hypothesis that both early and very late type spirals have shallower gradients than intermediate spirals is consistent with the data. We find suggestive evidence that the presence of a bar induces a flatter gradient and also briefly discuss whether abundance gradients are exponential, as is usually assumed. We investigate the properties of individual H II regions in a subset of 42 regions for which we have spectra that cover almost the entire spectral range from 3500 to 9800 A. We use those data to estimate the densitites and ionizing spectra within the H II regions. We confirm that the ionizing spectrum hardens with increasing radius and decreasing abundance. We find no correlation between the ionization parameter and either radius or abundance, but this may be due to significant scatter introduced by the simple conversion of line ratios to ionization parameter.

Zaritsky, Dennis↗
DOE OSTI2019

SANS coupled with fluid invasion approaches for characterization of overall nanopore structure and mesopore connectivity of organic-rich marine shales in China

The pore structure of shales, including pore morphology, connectivity, pore volume, specific surface area (SSA), and pore size distribution (PSD), is a significant factor in controlling gas storage and transport and the migration mechanisms of hydrocarbons. However, the lack of comprehensive characterization for both accessible and inaccessible pore structure increases the difficulty of gas-in-place estimation and gas exploration. In order to investigate the nanoscale pore system, integration of high-pressure mercury intrusion porosimetry (MIP), low-pressure N 2 /CO 2 adsorption (LNA/LCA), and small-angle neutron scattering (SANS) were employed to obtain a multi-scale quantitative characterization of the nanopore structure of organic-rich marine shale samples from the Longmaxi and Niutitang Formations in China. In this work, PSDs obtained from the combined techniques appropriately cover an overall nanopore size range of shale (0.35–15,000 nm) and overcome the limits of the individual method. Uni-, bi, and multi-modal PSDs were observed, but the sizes of a significant portion of the nanopores observed in these shales range from 0.35 to 100 nm. Pore volumes and surface areas of micropores (<2 nm), mesopores (2–50 nm), and macropores (>50 nm) were characterized based on the best performance window of each technique: LCA for micropores; LNA and SANS for mesopores; and MIP for macropores. It was found that micropores are the major contributor to the total SSA for both the Longmaxi and Niutitang shales. With respect to pore volume, however, the contribution to the total pore volume has a trend of micropore < mesopore < macropore for the Longmaxi shale samples, but micro-/mesopore volumes are greater than macropore volumes for samples of the Niutitang shale. Strong correlations were also observed between total organic carbon (TOC) content and micropore volume and surface area, which implies that organic matter is a controlling factor in the micropore system of organic-rich shales. In addition, strong correlations between methane adsorption capacity and both micro-/mesopore volumes and SSAs indicate that micro-/mesopores are governing factors for methane storage. Furthermore, the fractions of accessible mesopore volume and surface area were quantitatively estimated by SANS and LNA. Correlation analyses suggest that the accessibility of the mesopore surface area could be an indicator for gas transport and storage in mesopores in organic matter. Thus, a shale with higher connectivity could have higher gas diffusion capability but lower gas adsorption capacity, and vice versa.

58 GEOSCIENCES↗
NASA NTRS2001

Structure and Variability of Water Vapor in the Upper Troposphere and Lower Stratosphere

Upper-tropospheric humidity (UTH) has been synoptically mapped via an algorithm that rejects small-scale undersampled variance, which is intrinsic to asymptotic measurements of water vapor, cloud, and other convective properties. Mapped distributions of UTH have been used, jointly with high-resolution Global Cloud Imagery (GCI), to study how the upper troposphere is humidified. The time-mean distribution of UTH is spatially correlated to the time-mean distribution of cold cloud fraction (eta)(sub c) (T < than 230 K). Regions of large UTH coincide with regions of large eta(sub c), which mark deep convection. They also coincide with regions of reduced vertical stability, in which the vertical gradient of theta is weakened by convective mixing. Coldest cloud cover is attended convective overshoots above the local tropopause, which is simultaneously coldest and highest. Together, these features reflect the upper-troposphere being ventilated by convection, which mixes in moist air from lower levels. Histograms of UTH and eta(sub c) have been applied to construct the joint probability density function, which quantifies the relationship between these properties. The expected value of UTH in convective regions is strongly correlated to the expected value of eta(sub c). In ensembles of asymptotic samples, the correlation between epsilon[UTH] and epsilon[eta(sub c)] exceeds 0.80. As these expectations reflect the most likely values, the strong correlation between epsilon[UTH] and epsilon[eta(sub c)] indicates that the large-scale organization of UTH is strongly shaped by convective pumping of moisture from lower levels. The same relationship holds for unsteady fields - even though, instantaneously, those fields are comprised almost entirely of small-scale convective structure. The spatial autocorrelation of UTH, constructed at high resolution from overpass data along ascending and descending tracks of the orbit, is limited to only a couple of degrees in the horizontal. This mirrors the spatial autocorrelation of eta(sub c), which likewise operates coherently on short scales. The short correlation scale of UTH, which reflects the scale of individual convective systems, is comparable to the spacing of retrievals from MLS. These scales are undersampled in the asynoptic measurements. Despite their prevalence, the mapping algorithm described above successfully recovers synoptic behavior operating coherently on large scales. It reveals eastward migration of anomalous UTH from the Indian ocean to the central Pacific, in association with the modulation of convection by the Madden-Julian oscillation. Additional information is contained in the original extended abstract.

Salby, Murry L.↗
DOE OSTI2017

Luminescence properties in relation to controllable morphologies of the InBO{sub 3}:Eu{sup 3+} phosphor

Graphical abstract: Four kinds of morphologies of Eu{sup 3+} doped indium borate of InBO{sub 3} phosphors have been prepared via a facile flux method only by adjusting the kinds of reaction boron source materials[(a)B{sub 2}O{sub 3}, (b)NH{sub 4}B{sub 5}O{sub 8}·4H{sub 2}O, (c)Li{sub 2}B{sub 4}O{sub 7}, (d)K{sub 2}B{sub 4}O{sub 7}·4H{sub 2}O], in which the monodisperse octahedral sample prepared with K{sub 2}B{sub 4}O{sub 7}·4H{sub 2}O as the boron source and Eu{sup 3+} doping concentration being 5% possesses the higher PL intensity and color purity, which can be used as a potential orange luminescent material. - Highlights: • InBO{sub 3}:Eu{sup 3+} phosphor with four morphologies were prepared by adjusting the boron source. • The doping concentration also has a great influence on the morphology. • The fluorescence performance is strongly correlated with morphology. • The smooth octahedral sample possesses the higher PL intensity and color purity. • InBO{sub 3}:Eu{sup 3+} smooth octahedra can be used as a potential orange luminescent material. - Abstract: Four kinds of morphologies of Eu{sup 3+} doped indium borate of the InBO{sub 3} phosphors have been prepared via a facile flux method only by adjusting the kinds of reaction boron source materials, which have been characterized by XRD, EDS and SEM. In addition, the doping concentration also has a great influence on the morphology of samples. Furthermore, the luminescence properties of the prepared InBO{sub 3}:Eu{sup 3+} samples have been investigated by photoluminescence (PL) spectra. The results show that the fluorescence performance is strongly correlated with morphologies. The prepared InBO{sub 3}:Eu{sup 3+} phosphors show strong orange emissions under ultraviolet excitation at 237 nm, in which the monodisperse octahedra sample prepared with K{sub 2}B{sub 4}O{sub 7}·4H{sub 2}O as the boron source and Eu{sup 3+} doping concentration being 5% possesses the higher PL intensity and color purity, which can be used as a potential orange luminescent material.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Visualizing nodal heavy fermion superconductivity in CeCoIn 5

Understanding the origin of superconductivity in strongly correlated electron systems continues to be at the forefront of the unsolved problems of physics. Among the heavy f-electron systems, CeCoIn 5 is one of the most fascinating, as it shares many of the characteristics of correlated d-electron high-T c cuprate and pnictide superconductors, including competition between antiferromagnetism and superconductivity. Although there has been evidence for unconventional pairing in this compound, high-resolution spectroscopic measurements of the superconducting state have been lacking. Previously, we have used high-resolution scanning tunnelling microscopy (STM) techniques to visualize the emergence of heavy fermion excitations in CeCoIn 5 and demonstrate the composite nature of these excitations well above T c (ref. 12). Here we extend these techniques to much lower temperatures to investigate how superconductivity develops within a strongly correlated band of composite excitations. Furthermore, we find the spectrum of heavy excitations to be strongly modified just before the onset of superconductivity by a suppression of the spectral weight near the Fermi energy (E F ), reminiscent of the pseudogap state in the cuprates. By measuring the response of superconductivity to various perturbations, through both quasiparticle interference (QPI) and local pair-breaking experiments, we demonstrate the nodal d-wave character of superconducting pairing in CeCoIn 5 .

Superconducting properties and materials↗
DOE OSTI2022

Oxygen–Chlorine Chemisorption Scaling for Seawater Electrolysis on Transition Metals: The Role of Redox

To clarify what controls species oxidation selectivity in seawater electrolysis, density functional theory (DFT) is used to identify chemisorption enthalpy trends and scaling relations for the simplest relevant adsorbates (O, Cl, and H) on relevant surfaces of 3d transition metals, as well as Pd and Pt, in face-centered-cubic and, if different, their ground-state crystal structures. Approximations are tested for electron exchange-correlation (XC) and van der Waals interactions to assess their ability to reproduce experimental adsorption enthalpies of H and O on Pt(111). The vdW-uncorrected generalized gradient approximation to XC of Perdew, Burke, and Ernzerhof (PBE) agrees most closely with experiments. Using DFT-PBE thereafter, it is determined that the O chemisorption enthalpy on this wide range of transition-metal surfaces is proportional to the sum of first and second atomic ionization energies, akin to a Born–Haber cycle for a redox reaction, indicating that metal redox activity controls O chemisorption strength. Then it is shown that the O and Cl chemisorption enthalpies are strongly correlated, suggesting that the transition metals considered will oxidize unselectively water and Cl – . This strong correlation appears also for crystal reduction potentials of binary oxides and chlorides, indicating a fundamental challenge for future seawater electrode materials design.

08 HYDROGEN↗
DOE OSTI2018

ExaTN

A challenging scientific problem that will benefit from exascale computing is predictive simulation of two- and three-dimensional quantum many-body Hamiltonians in condensed matter physics, together with the related strong entanglement problems in quantum chemistry and quantum computing. Efficient numerical simulations will require new insights into wavefunction compression algorithms that scale on extremely heterogeneous HPC architectures. To address this need, we propose to develop a scalable math library of parallel multi-linear algebraic numerical primitives for hierarchical tensor compression. Our library will subsequently be used for building an efficient, performance-portable HPC framework for simulating strongly correlated quantum systems. In particular, our will will be the first to deliver a massively parallel implementation of the multiscale entanglement renormalization ansatz (MERA), a hierarchical tensor decomposition quantum scheme capable of expressing local expectation values of strongly entangled higher-dimensional quantum systems efficiently. To address the extreme complexity and high computational cost of such schemes, we will automate their parallel implementation by delivering an integrated software framework, ExaTN (Exascale Tensor Networks), that will process hierarchical tensor representations on exascale HPC systems via an asymchronous task-based programming model. As a specific application, our framework will provide scientists with a capability of simulating strongly entangled quantum systems, thus positioning ORNL as a strategic leader in modeling of strongly correlated materials.

McCaskey, AlexanderJ↗
NASA NTRS2012

Satellite-based Assessment of Climate Controls on US Burned Area

Climate regulates fire activity through the buildup and drying of fuels and the conditions for fire ignition and spread. Understanding the dynamics of contemporary climate-fire relationships at national and sub-national scales is critical to assess the likelihood of changes in future fire activity and the potential options for mitigation and adaptation. Here, we conducted the first national assessment of climate controls on US fire activity using two satellite-based estimates of monthly burned area (BA), the Global Fire Emissions Database (GFED, 1997 2010) and Monitoring Trends in Burn Severity (MTBS, 1984 2009) BA products. For each US National Climate Assessment (NCA) region, we analyzed the relationships between monthly BA and potential evaporation (PE) derived from reanalysis climate data at 0.5 resolution. US fire activity increased over the past 25 yr, with statistically significant increases in MTBS BA for entire US and the Southeast and Southwest NCA regions. Monthly PE was strongly correlated with US fire activity, yet the climate driver of PE varied regionally. Fire season temperature and shortwave radiation were the primary controls on PE and fire activity in the Alaska, while water deficit (precipitation PE) was strongly correlated with fire activity in the Plains regions and Northwest US. BA and precipitation anomalies were negatively correlated in all regions, although fuel-limited ecosystems in the Southern Plains and Southwest exhibited positive correlations with longer lead times (6 12 months). Fire season PE in creased from the 1980s 2000s, enhancing climate-driven fire risk in the southern and western US where PE-BA correlations were strongest. Spatial and temporal patterns of increasing fire season PE and BA during the 1990s 2000s highlight the potential sensitivity of US fire activity to climate change in coming decades. However, climatefire relationships at the national scale are complex, based on the diversity of fire types, ecosystems, and ignition sources within each NCA region. Changes in the seasonality or magnitude of climate anomalies are therefore unlikely to result in uniform changes in US fire activity.

Morton, D. C.↗
DOE OSTI2012

A FAR-ULTRAVIOLET ATLAS OF LOW-RESOLUTION HUBBLE SPACE TELESCOPE SPECTRA OF T TAURI STARS

We present a far-ultraviolet (FUV) spectral atlas consisting of spectra of 91 pre-main-sequence stars. Most stars in this sample were observed with the Space Telescope Imaging Spectrograph and Advanced Camera for Surveys on the Hubble Space Telescope (HST). A few archival spectra from the International Ultraviolet Explorer and the Goddard High Resolution Spectrograph on HST are included for completeness. We find strong correlations among the O I {lambda}1304 triplet, the Si IV {lambda}{lambda}1394/1403 doublet, the C IV {lambda}1549 doublet, and the He II {lambda}1640 line luminosities. For classical T Tauri stars (CTTSs), we also find strong correlations between these lines and the accretion luminosity, suggesting that these lines form in processes related to accretion. These FUV line fluxes and X-ray luminosity correlate loosely with large scatters. The FUV emission also correlates well with H{alpha}, H{beta}, and Ca II K line luminosities. These correlations between FUV and optical diagnostics can be used to obtain rough estimates of FUV line fluxes from optical observations. Molecular hydrogen (H{sub 2}) emission is generally present in the spectra of actively accreting CTTSs but not the weak-lined T Tauri stars that are not accreting. The presence of H{sub 2} emission in the spectrum of HD 98800 N suggests that the disk should be classified as actively accreting rather than a debris disk. We discuss the importance of FUV radiation, including the hydrogen Ly{alpha} line, on the photoevaporation of exoplanet atmospheres. We find that the Ca II/C IV flux ratios for more evolved stars are lower than those for less evolved accretors, indicating preferential depletion of refractory metals into dust grains.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Reversal of particle-hole scattering-rate asymmetry in the Anderson impurity model

We study the particle-hole asymmetry of the scattering rate in strongly correlated electron systems by examining the cubic ω 3 and ωT 2 terms in the imaginary part of the self-energy of the Anderson impurity model. We show that the sign is opposite in the weak-coupling and strong-coupling limits, explaining the differences found in theoretical approaches taking the respective limits as the starting points. Here, the sign change in fact precisely delineates the crossover between the weak- and strong-correlation regimes of the model. For weak interaction U the sign reversal occurs for small values of the doping δ = 1 – n, while for interaction of order U ≈ 2Γ, Γ being the hybridization strength, the crossover curve rapidly shifts to the large-doping range. This curve, based on the impurity dynamics, is genuinely different from other crossover curves defined through impurity thermodynamic and static properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Plant-Soil Relationships Influence Observed Trends Between Manganese and Carbon Across Biomes

Manganese (Mn) is an essential plant micronutrient that plays a critical role in the litter decomposition by oxidizing and degrading complex organic molecules. Previous studies report a negative correlation between Mn concentrations and carbon (C) storage in organic horizons and suggest that high Mn concentrations in leaf litter reduce soil C storage in forest ecosystems, presumably by stimulating the oxidation of lignin by fungal enzymes. Yet, the relationship between Mn and C in the litter layer and organic soil remains poorly understood and restricted to a few biomes, hampering our ability to improve mechanistic understanding of soil C accumulation. Here, to examine plant-soil interactions that underlie observed relationships between Mn and C across a wide range of biomes, we extracted biogeochemical data reported for plants and soils from the National Ecological Observatory Network (NEON) database. We found that increased C and nitrogen (N) storage in organic horizons were associated with declines in Mn concentrations across diverse ecosystems at the continental scale, and this relationship was associated with the degree of organic matter decomposition (i.e., O i , O e , and O a ). Carbon and N stocks were more strongly correlated with Mn than with climatic variables (i.e., temperature and precipitation). Foliar Mn was strongly correlated with foliar lignin, and both these parameters increased with a decrease in soil pH, indicating links between soil pH, foliar chemistry, and litter decomposability. Our observations suggest that increased Mn bioavailability and accumulation in foliage under moderately acidic soil conditions support fungal decomposition of lignin-rich litter and contributes to lower soil C stocks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Bad Metallic Transport in a Modified Hubbard Model

Strongly correlated metals often display anomalous transport, including T -linear resistivity above the Mott-Ioffe-Regel limit. We introduce a tractable microscopic model for bad metals, by restoring in the well-known Hubbard model—with hopping t and on-site repulsion U —a “screened Coulomb” interaction between charge densities that decays exponentially with spatial separation. This interaction lifts the extensive degeneracy in the spectrum of the t = 0 Hubbard model, allowing us to fully characterize the small t electric, thermal, and thermoelectric transport in our strongly correlated model. Throughout the phase diagram we observe T -linear resistivity above the Mott-Ioffe-Regel limit, together with strong violation of the Wiedemann-Franz law and a large thermopower that can undergo sign change.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Nonperturbative study of bulk photovoltaic effect enhanced by an optically induced phase transition

Solid systems with strong correlations and interactions under light illumination have the potential for exhibiting interesting bulk photovoltaic behavior in the non-perturbative regime, which has remained largely unexplored in the past theoretical studies. We investigate the bulk photovoltaic response of a perovskite manganite with strongly coupled electron-spin-lattice dynamics, using real-time simulations performed with a tight-binding model. The transient changes in the band structure and the photoinduced phase transitions, emerging from spin and phonon dynamics, result in a nonlinear current versus intensity behavior beyond the perturbative limit. The current rises sharply across a photoinduced magnetic phase transition, which later saturates at higher light intensities due to excited phonon and spin modes. The predicted peak photoresponsivity is orders of magnitude higher than other known ferroelectric oxides such as BiFeO$_3$. We disentangle phonon-and spin-assisted components to the ballistic photocurrent, showing that they are comparable in magnitude. Our results illustrate a promising alternative way for controlling and optimizing the bulk photovoltaic response through the photoinduced phase transitions in strongly-correlated systems.

74 ATOMIC AND MOLECULAR PHYSICS↗