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At least 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

First-principles wave-vector- and frequency-dependent exchange-correlation kernel for jellium at all densities

Here we propose a spatially and temporally nonlocal exchange correlation (XC) kernel for the spin-unpolarized fluid phase of ground-state jellium for use in time-dependent density functional and linear response calculations. The kernel is constructed to satisfy known properties of the exact XC kernel to accurately describe the correlation energies of bulk jellium and to satisfy frequency-moment sum rules at a wide range of bulk jellium densities, including those low densities that display strong correlation and symmetry breaking. These effects are easier to understand in the simple jellium model than in real systems. All exact constraints satisfied by the recent MCP07 kernel are maintained in the revised MCP07 (rMCP07) kernel, while others are added. The revision $f^{rMCP07}_{XC}$ (q, ω) differs from MCP07 only for nonzero frequencies ω. Only at densities much lower than those of real bulk metals is the frequency dependence of the kernel important for the correlation energy of jellium. As the wave vector q tends to zero, the kernel has a -4$πα(ω)/q^2$ divergence whose frequency-dependent ultranonlocality coefficient $α(ω)$ vanishes in jellium, and is predicted by rMCP07 to be extremely small for the real metals Al and Na.

36 MATERIALS SCIENCE↗
DOE OSTI2022

π phase shift across stripes in a charge density wave system

Many strongly correlated materials are characterized by deeply intertwined charge and spin order. Besides their high superconducting transition temperatures, one of the central features of these complex patterns in cuprates is a phase shift which occurs across lines of decreased hole density. That is, when doped away from their antiferromagnetic phase, the additional charge is not distributed uniformly, but rather in “stripes.” The sublattices preferentially occupied by up and down spin are reversed across these stripes, a phenomenon referred to as a “π phase shift.” Many of the spin-charge patterns, including the π phase shift, are reproduced by density matrix renormalization group and quantum Monte Carlo calculations of simplified tight binding (repulsive Hubbard) models. In this paper we demonstrate that this sublattice reversal is generic by considering the corresponding phenomenon in the attractive Hubbard Hamiltonian, where a charge density wave phase forms at half filling. Here, we introduce charge stripes via an appropriate local chemical potential; measurements of charge correlation across the resulting lines of lowered density reveal a clear π phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Conditional probability density functional theory

Here we present conditional probability (CP) density functional theory (DFT) as a formally exact theory. In essence, CP-DFT determines the ground-state energy of a system by finding the CP density from a series of independent Kohn-Sham (KS) DFT calculations. By directly calculating CP densities, we bypass the need for an approximate XC energy functional. In this paper we discuss and derive several key properties of the CP density and corresponding CP-KS potential. Illustrative examples are used throughout to help guide the reader through the various concepts and theory presented. We explore a suitable CP-DFT approximation and discuss exact conditions, limitations, and results for selected examples.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Observation of a Charge Density Wave Incommensuration Near the Superconducting Dome in Cu x TiSe 2

X-ray diffraction was employed to study the evolution of the charge density wave (CDW) in Cu x TiSe 2 as a function of copper intercalation in order to clarify the relationship between the CDW and superconductivity. In this paper, the results show a CDW incommensuration arising at an intercalation value coincident with the onset of superconductivity at around x = 0.055(5) . Additionally, it was found that the charge density wave persists to higher intercalant concentrations than previously assumed, demonstrating that the CDW does not terminate inside the superconducting dome. A charge density wave peak was observed in samples up to x = 0.091(6) , the highest copper concentration examined in this study. Lastly, the phase diagram established in this work suggests that charge density wave incommensuration may play a role in the formation of the superconducting state.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Spin-Orbital Density Wave and a Mott Insulator in a Two-Orbital Hubbard Model on a Honeycomb Lattice

Inspired by the recent discovery of correlated insulating states in twisted bilayer graphene, we study a two-orbital Hubbard model on the honeycomb lattice with two electrons per unit cell. Based on the real-space density matrix renormalization group simulation, we identify a metal-insulator transition around U c /t = 2.5–3. In the vicinity of U c , we find strong spin-orbital density wave fluctuations at commensurate wave vectors, accompanied by weaker incommensurate charge density wave fluctuations. Here, the spin-orbital density wave fluctuations are enhanced with increasing system sizes, suggesting the possible emergence of long-range order in the two-dimensional limit. At larger U, our calculations indicate a possible nonmagnetic Mott insulator phase without spin or orbital polarization. Our findings offer new insight into correlated electron phenomena in twisted bilayer graphene and other multiorbital honeycomb materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory

Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin densities of real interacting electrons in a static external potential. In practice, the exact density functional for the exchange-correlation (xc) energy must be approximated in a computationally efficient way. About 20 mathematical properties of the exact xc functional are known. In this work, we review and discuss these known constraints on the xc energy and hole. By analyzing a sequence of increasingly sophisticated density functional approximations (DFAs), we argue that (a) the satisfaction of more exact constraints and appropriate norms makes a functional more predictive over the immense space of many-electron systems and (b) fitting to bonded systems yields an interpolative DFA that may not extrapolate well to systems unlike those in the fitting set. We discuss both how the class of well-described systems has grown along with constraint satisfaction and the possibilities for future functional development.

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

Relativistic density functional theory in the full potential linear muffin tin orbital method

In this write-up, we have outlined the general methodology for treating relativity in the FP-LMTO method. The Schrodinger equation is insufficient for describing the physics of heavy elements because it leaves out any relativistic effects. Therefore DFT based on the Schrodinger equation is not sufficient for studying heavy materials. It is, however, possible to incorporate all of the effects of relativity in DFT if starting with a reformulation of the Hohenberg-Kohn theorem that proceeds from the Dirac equation, rather than the Schrodinger equation. The corresponding theorem in relativistic density functional theory (RDFT) shows that the ground-state density of the system is a functional of not only the charge density as in Schrodinger-based DFT, but also of the current density. This leads to a more elaborate procedure in practice when solving the Dirac-Kohn-Sham equations, the relativistic analogs of the Kohn-Sham equations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Capacity Density Considerations for Offshore Wind Plants in the United States

The United States is a rapidly emerging market for offshore wind energy, with a project pipeline estimated at over 52 GW as of May 31, 2023 (Musial et al. 2023). The capacity density, measured in megawatts per square kilometer (MW/km 2 ), is a crucial parameter for estimating the magnitude of the development pipeline and the nameplate potential of existing lease areas. The offshore wind energy industry is comprised of diversity of participants, including developers, governmental bodies, investors, environmental advocacy groups, and researchers. These various stakeholders use capacity density in different ways as a key metric for evaluating the potential of individual offshore wind lease area or even a section of ocean space. This report presents our assessment of capacity density values in the current pipeline of emerging U.S. offshore wind farms and a detailed list of the main factors that influence capacity density. This understanding is critical for planning of future lease areas, for estimating the technical resource potential for offshore wind on the U.S. outer continental shelf (OCS), and for estimating ocean space requirements needed for meeting state and national goals for a carbon neutral energy transition.

17 WIND ENERGY↗
DOE OSTI2018

Cold Ion Heating by Magnetosonic Waves in a Density Cavity of the Plasmasphere

Fast magnetosonic (MS) waves play an important role in the dynamics of the inner magnetosphere. Theoretical prediction and simulation have demonstrated that MS waves can heat cold ions. However, direct observational evidence of cold ion heating by MS waves has so far remained elusive. In this paper, we show a typical event of cold ion heating by magnetosonic waves in a density cavity of the plasmasphere with observations of the Van Allen Probe mission on 22 August 2013. During enhancements of the MS wave intensity in the density cavity, the fluxes of trapped H + and He + ions with energies of 10–100 eV were observed to increase, implying that cold plasmaspheric ions were heated through high–order resonances with the MS waves. Based on simultaneous observations of ring current protons, we have calculated local linear growth rates, which demonstrate that magnetosonic waves can be locally generated in the density cavity. Our results provide a direct observational proof of the energy coupling process between the ring current and plasmasphere; that is, through exciting MS waves, the free energy stored in the ring current protons with ring distributions is released. Furthermore, in the density cavity of the plasmasphere, both cold H + and He + ions are heated by MS waves. As a result, the energy of the ring current can be transferred into the plasmasphere.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Titanium Disulfide Coated Carbon Nanotube Hybrid Electrodes Enable High Energy Density Symmetric Pseudocapacitors

While electrochemical supercapacitors often show high power density and long operation lifetimes, they are plagued by limited energy density. Pseudocapacitive materials, in contrast, operate by fast surface redox reactions and are shown to enhance energy storage of supercapacitors. Furthermore, several reported systems exhibit high capacitance but restricted electrochemical voltage windows, usually no more than 1 V in aqueous electrolytes. Here, it is demonstrated that vertically aligned carbon nanotubes (VACNTs) with uniformly coated, pseudocapacitive titanium disulfide (TiS 2 ) composite electrodes can extend the stable working range to over 3 V to achieve a high capacitance of 195 F g -1 in an Li-rich electrolyte. A symmetric cell demonstrates an energy density of 60.9 Wh kg -1 —the highest among symmetric pseudocapacitors using metal oxides, conducting polymers, 2D transition metal carbides (MXene), and other transition metal dichalcogenides. Nanostructures prepared by an atomic layer deposition/sulfurization process facilitate ion transportation and surface reactions to result in a high power density of 1250 W kg -1 with stable operation over 10 000 cycles. In conclusion, a flexible solid-state supercapacitor prepared by transferring the TiS 2 –VACNT composite film onto Kapton tape is demonstrated to power a 2.2 V light emitting diode (LED) for 1 min.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Non-Contact Mass Density and Thermal Conductivity Measurements of Organic Thin Films Using Frequency–Domain Thermoreflectance

Thin-film organic materials are broadly used to study amorphous stabilization of active pharmaceuticals, control explosive detonation phenomena, and introduce insulation in novel thermal barriers. Their synthesis, however, introduces defects and thickness variations that warrant careful characterization of local thermophysical properties such as thermal conductivity and mass density. In this study, wide bandwidth (200 Hz to 20 MHz) frequency–domain thermoreflectance (FDTR) is demonstrated to simultaneously extract the thermal conductivity and mass density of 1 μm physical vapor-deposited indomethacin films on Si and SiO 2 substrates, as well as 10 and 100 μm films on Si. By assuming a bulk specific heat capacity, mass densities are determined with FDTR measurements of volumetric heat capacity and are in good agreement with the literature, as well as models based upon a dependence on porosity and the kinetic theory for phonons. Lastly, it is found that for broad-band FDTR measurements, insulating substrates provide improved fidelity for the extraction of thermal conductivity and volumetric heat capacity in organic thin films. Overall, this work demonstrates the potential for FDTR as a non-contact method to determine microscale mass density variations across the surface and thickness of organic thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Trifunctional Electrode Additive for High Active Material Content and Volumetric Lithium-Ion Electrode Densities

The use of electrode additives such as binder and conductive additive (CA) in addition to high pore volume for electrolytes, results in reduced volumetric energy densities of all battery electrodes. Here, it is proposed to use poly(furfuryl alcohol) (PFA) conductive resin as a trifunctional electrode additive to replace polyvinylidene fluoride (PVDF) and CA while simultaneously enabling low porosity electrode function. The resultant PFA binder has a long-range ordered structure of conjugated diene, which allow electronic conductivity that leads to a CA-free electrode fabrication process. The oxygen heteroatoms in the PFA structure reduce the diffusion barriers of lithium ions, lowers the amount of required electrolyte/pore volume and thus, increasing electrode density. Serving as a trifunctional electrode additive, a high electrode density of 2.65 g cm -3 of the LiFePO 4 (LFP) electrode and therefore the highest volumetric energy density of 1551 Wh L -1 so far. The LFP electrode using PFA binder can achieve a capacity retention of ≈ 80% and Coulombic efficiency of over 99.9% after cycling for 500 times. The presented in situ polymerization strategy could revolutionize the electrode process, with the advantages of being simple, environmentally friendly, and easily scalable to industrial applications.

25 ENERGY STORAGE↗
DOE OSTI2022

Influence of landscape attributes on Virginia opossum density

Abstract The Virginia opossum ( Didelphis virginiana ), North America's only marsupial, has a range extending from southern Ontario, Canada, to the Yucatan Peninsula, Mexico, and from the Atlantic seaboard to the Pacific. Despite the Virginia opossum's taxonomic uniqueness in relation to other mammals in North America and rapidly expanding distribution, its ecology remains relatively understudied. Our poor understanding of the ecology of this important mesopredator is especially pronounced in the rural southeastern United States. Our goal was to estimate effects of habitat on opossum density within an extensive multi‐year spatial capture‐recapture study. Additionally, we compared the results of this spatial capture‐recapture analysis with a simple relative abundance index. Opossum densities in the relatively underdeveloped regions of the southeastern United States were lower compared to the more human‐dominated landscapes of the Northeast and Midwest. In the southeastern United States, Virginia opossums occurred at a higher density in bottomland swamp and riparian hardwood forest compared to upland pine ( Pinus spp.) plantations and isolated wetlands. These results reinforce the notion that the Virginia opossum is commonly associated with land cover types adjacent to permanent water (bottomland swamps, riparian hardwood). The relatively low density of opossums at isolated wetland sites suggests that the large spatial scale of selection demonstrated by opossums gives the species access to preferable cover types within the same landscape.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Statistics of Density, Temperature and Air Gaps on the TATB Cylinder Test

In this paper, duplicate cylinder tests (CYLEX) have been run on PBX 9502 and LX-17. The 95 % error in the absolute value of the derived detonation energy density is about ±1 % whereas the 95 % error of the difference error is ±0.5 % or better. The analytic model has been upgraded with a better strain description. The effect of the air gap between a pressed solid explosive and the inner copper wall has been measured and modeled. An off-center effect has also been seen. Density effects on the energy density from 1.82 to 1.92 g cm -3 are described for LX-17. Data has also been taken at -55, 75 and 125 °C. Finally, the last temperature gives a large enough difference to show that the mechanism appears to be only density change.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2024

Regulation of Electron Cloud Density by Electronic Effects of Substituents to Optimize Photocatalytic H 2 Evolution of Carbon Dots

Carbon dots (CDs) have a wide light absorption range, which are promising candidates for photocatalytic water splitting H 2 evolution, but they show low activity for hydrogen evolution reaction (HER) due to the slow transfer efficiencies of photogenerated carriers. The electron cloud density of photocatalyst is essential for the separation and migration of photogenerated carriers. In this study, the effect mechanism of electron cloud density regulated by the substituents with different electronic effects on the photocatalytic HER of glucose-based CDs is clarified. CDs-SO 3 H and CDs-OH are first obtained by introducing electron-drawing group (–SO 3 H) and electron-donating group (–OH) using a tailoring post-processing strategy. Experimental results show that the H 2 yield catalyzed by CDs-SO 3 H is 89.95 µmol•g –1 in 4 h, which is about four times that of CDs, and 7.4 times that of CDs-OH. The –SO 3 H induces a much negative energy band and high electron cloud density on CDs edges, promoting the separation and transfer of photogenerated carriers; while the CDs-OH exhibits a high positive charge density and an upward energy band, hindering the surface complexation of electron-hole pairs and HER. Furthermore, this study will provide an insight into the design of CDs catalysts with efficient photocatalytic HER at a molecular level.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Partially coherent electron transport in terahertz quantum cascade lasers based on a Markovian master equation for the density matrix

We derive a Markovian master equation for the single-electron density matrix, applicable to quantum cascade lasers (QCLs). The equation conserves the positivity of the density matrix, includes off-diagonal elements (coherences) as well as in-plane dynamics, and accounts for electron scattering with phonons and impurities. We use the model to simulate a terahertz-frequency QCL, and compare the results with both experiment and simulation via nonequilibrium Green's functions (NEGF). We obtain very good agreement with both experiment and NEGF when the QCL is biased for optimal lasing. For the considered device, we show that the magnitude of coherences can be a significant fraction of the diagonal matrix elements, which demonstrates their importance when describing THz QCLs. We show that the in-plane energy distribution can deviate far from a heated Maxwellian distribution, which suggests that the assumption of thermalized subbands in simplified density-matrix models is inadequate. As a result, we also show that the current density and subband occupations relax towards their steady-state values on very different time scales.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Theoretical Study of Superconducting Gap Parameters, Density of States, and Condensation Energy of Two-Band Iron-Based Superconductor BaFe{sub 2}(As{sub 1−x}P{sub x}){sub 2}

This research work focuses on the theoretical study of superconducting gap parameters, density of states, and condensation energy of two-band iron-based superconductor BaFe{sub 2}(As{sub 1−x}P{sub x}){sub 2}. By developing a model Hamiltonian for the given system and by using the double time temperature-dependent Green’s function formalism, we obtained mathematical expressions for superconducting order parameters for the electron intra-band (Δ{sub e}), hole intra-band (Δ{sub h}), inter-band between the two bands (Δ{sub eh}) and superconducting transition temperature (T{sub C}). Furthermore, we obtained the density of states for each intra-band, N(ε) and condensation energy (E{sub c}) for BaFe{sub 2}(As{sub 1−x}P{sub x}){sub 2}. By using the experimental values and by considering some plausible approximations of the parameters in the obtained expressions, phase diagrams of superconducting order parameters for Δ{sub e}, Δ{sub h}, and Δ{sub eh} versus temperature and superconducting transition temperature (T{sub C}) versus the inter-band pairing potential (V{sub eh}) are plotted. We also plotted the density of states for the electron intra-band, N{sub e}(ε) and hole intra-band, N{sub h}(ε) versus excitation energy (ε) at T = 0K, and the variation of density of states with temperature. Similarly, phase diagrams of condensation energy (E{sub c}) versus temperature, inter-band pairing potential, and superconducting transition temperature are plotted for the material. Our results are in agreement with previous findings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Self-focusing of pseudo-nondiffracting laser beams with circular symmetry in collisional plasma under two ramp density profiles

The self-focusing of zeroth-order Bessel–Gaussian beams through plasma under exponential and tangential ramp density profiles is investigated theoretically by using Wentzel–Kramers–Brillouin approximation. To examine the effect of plasma density ramp on self-focusing of the studied beams, the evolution of beam-width parameter with normalized propagation distance is reported for diverse laser beams and plasma parameters. The results reveal that stronger self-focusing is obtained with exponential ramp density profile as compared to the tangential density ramp one.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗