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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
WS4N2 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules and four sulfanide;tungsten molecules.
WCl6(S)8 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two octasulfur molecules and two tungsten(vi) chloride molecules.
Abstract We consider ’t Hooft anomalies of four-dimensional gauge theories whose fermion matter content admits Spin G (4) generalized spin structure, withGeither gauged or a global symmetry. We discuss methods to directly computew 2 ∪w 3 ’t Hooft anomalies involving Stiefel-Whitney classes of gauge and flavor symmetry bundles that such theories can have on non-spin manifolds, e.g.M 4 = ℂℙ 2 . Such anomalies have been discussed for SU(2) gauge theory with adjoint fermions, where they were shown to give an effect that was originally found in the Donaldson-Witten topological twist of$$ \mathcal{N} $$ N = 2 SYM theory. We directly compute these anomalies for a variety of theories, including generalGgauge theories with adjoint fermions, SU(2) gauge theory with fermions in general representations, and Spin(N) gauge theories with fundamental matter. We discuss aspects of matching these and other ’t Hooft anomalies in the IR phase where global symmetries are spontaneously broken, in particular for generalG gauge theory withN f adjoint Weyl fermions. For example, in the case ofN f = 2 we discuss anomaly matching in the IR phase consisting of$$ {h}_{G_{\textrm{gauge}}}^{\vee } $$ h G gauge ∨ copies of a ℂℙ 1 non-linear sigma model, including for thew 2 w 3 anomalies when formulated with$$ {\textrm{Spin}}_{\textrm{SU}{(2)}_{\textrm{global}}}(4) $$ Spin SU 2 global 4 structure.
We provide a method for estimating the projected density distribution ${\bar{n}}_{2}{w}_{p}({r}_{p})$ of photometric objects around spectroscopic objects in a spectroscopic survey. This quantity describes the distribution of photometric sources with certain physical properties (e.g., luminosity, mass, and color) around cosmic webs (PAC) traced by the spectroscopic objects. The method can make full use of current and future deep and wide photometric surveys to explore the formation of galaxies up to medium redshift (z s < 2) 3 with the aid of cosmological spectroscopic surveys that sample only a fairly limited species of objects (e.g., emission line galaxies). As an example, we apply the PAC method to the CMASS spectroscopic and HSC-SSP PDR2 photometric samples to explore the distribution of galaxies for a wide range of stellar masses from 10 9.0 to 10 12.0 M ⊙ around massive galaxies at z s ≈ 0.6. Using the abundance-matching method, we model ${\bar{n}}_{2}{w}_{p}({r}_{p})$ in N-body simulation using Markov chain Monte Carlo sampling, and we accurately measure the stellar–halo mass relation and stellar mass function for the whole mass range. We can also measure the conditional stellar mass function of satellites for central galaxies of different mass. The PAC method has many potential applications for studying the evolution of galaxies.
Development of a simple and scalable synthesis of (TBA) 3 [W 5 O 18 MoNO] provides for the formation of the mixed-metal lacunary polyoxoalkoxide, (TBA) 2 [W 4 O 13 (OMe) 4 MoNO][Na(MeOH)]. This complex was used to synthesize a series of polyoxoalkoxide sandwich-type complexes with the general formula (TBA) 2 [M{W 4 O 13 (OMe) 4 MoNO} 2 ], where M = Zr(IV), Hf(IV), Th(IV), U(IV), and Np(IV). Compared to the analogous all-molybdenum complexes, the series have drastically different optical and redox properties. The results indicate that framework metal substitution acts as a tool for “orbital engineering”, with Density Functional Theory (DFT) calculations revealing that the major consequence of incorporation of tungsten into the complexes is localization of LUMO and LUMO+1 on the molybdenum centers remaining in the molecule. The change in the distribution of the frontier orbitals translates to discrepancies in the electronic properties of the series. Given the rarity of polyoxometalate complexes featuring a U(V) ion, one electron oxidation of (TBA) 2 [U(IV){W 4 O 13 (OMe) 4 MoNO} 2 ] was pursued. Isolation of the corresponding U(V) centered sandwich-type complex is reported, only the second example of U(V)-polyoxometalate complex described to date.
The generation of hot, directional electrons via laser-driven stimulated Raman scattering (SRS) is a topic of great importance in inertial confinement fusion (ICF) schemes. Little recent research has been dedicated to this process at high laser intensity, in which back, side, and forward scatter simultaneously occur in high energy density plasmas, of relevance to, for example, shock ignition ICF. In this paper, we present an experimental and particle-in-cell (PIC) investigation of hot electron production from SRS in the forward and near-forward directions from a single speckle laser of wavelength λ 0 = 1.053μm, peak laser intensities in the range I 0 = 0.2–1.0×10 17 Wcm –2 and target electron densities between ne = 0.3–1.6% n c , where n c is the plasma critical density. As the intensity and density are increased, the hot electron spectrum changes from a sharp cutoff to an extended spectrum with a slope temperature T = 34 ± 1 keV and maximum measured energy of 350 keV experimentally. Multidimensional PIC simulations indicate that the high energy electrons are primarily generated from SRS-driven electron plasma wave phase fronts with k vectors angled ~50° with respect to the laser axis. These results are consistent with analytical arguments that the spatial gain is maximized at an angle which balances the tendency for the growth rate to be larger for larger scattered light wave angles until the kinetic damping of the plasma wave becomes important. The efficiency of generated high energy electrons drops significantly with a reduction in either laser intensity or target electron density, which is a result of the rapid drop in growth rate of Raman scattering at angles in the forward direction.
We report the first example of a polyoxometalate (POM) compound containing californium. Using a Wells–Dawson POM ligand, K 17 Cf(P 2 W 17 O 61 ) 2 ·2H 2 O was synthesized and characterized. Californium is the heaviest element ever crystalized with a POM. Significant solubility differences among the POM's f-element complexes were observed, enabling selective precipitation with separation factors rivaling liquid–liquid extraction.
Here we present experimental observation of above-threshold ionization (ATI) electrons produced by ionization of the neon K shell in a laser field where intensity exceeds 10 20 W/cm 2 . An array of plastic scintillating calorimeter detectors was used to measure the high-energy electrons at four angles in the laser forward direction. Coarse energy resolution was obtained using aluminum filters of several thicknesses to block lower-energy electrons. A threshold intensity around 2×10 20 W/cm 2 is observed for production of energetic ATI electrons in the laser forward direction, with maximum electron energy exceeding 10 MeV. L-shell electrons with energies <1.4 MeV are scattered farther forward along the laser direction than expected. We present comparisons of the measured total electron energies to the predictions of Monte Carlo models employing the ADK-PPT ionization model and the Augst barrier suppression ionization model.
We report electron transport studies in an encapsulated few-layer WTe 2 at low temperatures and high magnetic fields. The magnetoconductance reveals a temperature-induced crossover between weak antilocalization and weak localization in the quantum diffusive regime. Here we show that the crossover clearly manifests coexistence and competition among several characteristic lengths, including the dephasing length, the spin-flip length, and the mean free path. In addition, low-temperature conductance increases logarithmically with the increase of temperature indicating an interplay of electron-electron interaction (EEI) and spin-orbit coupling (SOC). We demonstrate the existence and quantify the strengths of EEI and SOC which are considered to be responsible for gap opening in the quantum spin Hall state in WTe 2 at the monolayer limit.
The terahertz (THz) electrodynamics of few-layer WTe 2 is dominated by the plasmon response. However, THz surface plasmons (SPs) with long wavelengths in two-dimensional exfoliated crystals are typically confined by the lateral geometry. Direct visualization of the plasmonic standing wave patterns is challenging due to the spatial confinement and low quality factor of the SP, especially for samples that are only a few monolayers thick. Here, we resolve subtle real-space features of the plasmonic response of WTe 2 by augmenting more common scattering amplitude experiments with the phase contrast accomplished within the time-domain version of THz nanoimaging. Amplitude and phase images allow us to quantitatively evaluate the evolution of the plasmonic response at cryogenic temperatures in samples with variable thickness from 3 to 12 monolayers. Further, the proposed imaging modality is universally applicable to the THz near-field nanoscopy of low-dimensional materials.
Here, we present here a formalism based on time-dependent density functional theory to describe characteristics of both intra- and intervalley excitons in semiconductors, the latter of which had remained a challenge. Through the usage of an appropriate exchange-correlation kernel (nanoquanta), we trace the energy difference between the intra- and intervalley dark excitons in monolayer (1L) W Se 2 to the domination of the exchange part in the exchange-correlation energies of these states. Furthermore, our calculated transition contribution maps establish the momentum resolved weights of the electron-hole excitations in both bright and dark excitons thereby providing a comprehensive understanding of excitonic properties of 1L W Se 2 . We find that the states consist of hybridized excitations around the corresponding valleys which leads to brightening of the dark excitons, i.e., significantly decreasing their lifetime which is reflected in the PL spectrum. Using many-body perturbation theory, we calculate the phonon contribution to the energy band gap and the linewidths of the excited electrons, holes, and (bright) exciton to find that as the temperature increases the band gap significantly decreases, while the linewidths increase. Our work paves for describing the ultrafast charge dynamics of transition metal dichalcogenide within an ab initio framework.
Monolayer transition-metal dichalcogenides (TMDCs) have been extensively studied due to their wide range of physical properties and applications. It has been demonstrated that the electron beam in a transmission electron microscope (TEM) or scanning TEM (STEM) generates chalcogen vacancies that agglomerate into dispersed linelike or holelike defects. Here we employ a STEM electron beam and demonstrate that, in WSe 2 , beam-induced chalcogen vacancies initially form certain dispersed multivacancy structures, as seen in TMDCs in prior work. However, with suitable control of the STEM focused electron beam, these multivacancies gradually evolve into a dense network of ten-, 12-, 14-, and 16-member ring round holes, whereas the same process leads predominantly to chalcogen-vacancy line defects in other trigonal-prismatic TMDCs. Density functional theory calculations find that the underlying atomic-scale processes lead preferentially to defect structures that lower the total energy so that we are able to track the formation of the observed multivacancy complexes, which then lead to the formation of dense large round holes in WSe 2 . The same processes in WS 2 , however, are energetically unfavorable, while linear multivacancy defects are preferred, as observed. The demonstrated control of the formation of unique high-density round holes in WSe 2 has potential for applications such as atomic and molecular sieving.
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In the context of forecasting societally impactful Great Plains low-level jets (GPLLJs), the potential added value of satellite soil moisture (SM) data assimilation (DA) is high. GPLLJs are both sensitive to regional soil moisture gradients and frequent drivers of severe weather, including mesoscale convective systems. An untested hypothesis is that SM DA is more effective in forecasts of weakly synoptically forced, or uncoupled GPLLJs, than in forecasts of cyclone-induced coupled GPLLJs. Using the NASA Unified Weather Research and Forecasting (NU-WRF) Model, 75 GPLLJs are simulated at 9-km resolution both with and without NASA Soil Moisture Active Passive SM DA. Differences in modeled SM, surface sensible (SH) and latent heat (LH) fluxes, 2-m temperature (T2), 2-m humidity (Q2), PBL height (PBLH), and 850-hPa wind speed (W850) are quantified for individual jets and jet-type event subsets over the south-central Great Plains, as well as separately for each GPLLJ sector (entrance, core, and exit). At the GPLLJ core, DA-related changes of up to 5.4 kg m–2 in SM can result in T2, Q2, LH, SH, PBLH, and W850 differences of 0.68°C, 0.71 g kg –2 , 59.9 W m –2 , 52.4 W m –2 , 240 m, and 4 m s –1 , respectively. W850 differences focus along the jet axis and tend to increase from south to north. Further, jet-type differences are most evident at the GPLLJ exit where DA increases and decreases W850 in uncoupled and coupled GPLLJs, respectively. Data assimilation marginally reduces negative wind speed bias for all jets, but the correction is greater for uncoupled GPLLJs, as hypothesized.
Abstract Engineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting devices. Direct experimental characterization of lattice thermal conductivity in these ultra-thin systems is challenging and the impact of dopant atoms and hetero-phase interfaces, introduced unintentionally during synthesis or as part of deliberate material design, on thermal transport properties is not understood. Here, we use non-equilibrium molecular dynamics simulations to calculate lattice thermal conductivity of $${\mathrm {(Mo|W)Se_2}}$$ ( Mo | W ) Se 2 monolayer crystals including $${\mathrm {Mo}}_{1-x}{\mathrm {W}}_x{\mathrm {Se_2}}$$ Mo 1 - x W x Se 2 alloys with substitutional point defects, periodic $${\mathrm {MoSe_2}|\mathrm {WSe_2}}$$ MoSe 2 | WSe 2 heterostructures with characteristic length scales and scale-free fractal $${\mathrm {MoSe_2}}|{\mathrm {WSe_2}}$$ MoSe 2 | WSe 2 heterostructures. Each of these features has a distinct effect on phonon propagation in the crystal, which can be used to design fractal and periodic alloy structures with highly tunable thermal conductivities. This control over lattice thermal conductivity will enable applications ranging from thermal barriers to thermoelectrics.
Deep exclusive meson production (DEMP) reactions, such as $p(\vec{e}, e' π^+)n$, provide opportunities to study the three-dimensional structure of the nucleon through differential cross section and beam- and target-spin asymmetry measurements. This work aims to probe the onset of the hard/soft factorization regime through the exclusive $p(\vec{e}, e' π^+)n$ reaction, as measured in the KaonLT experiment at Jefferson Lab Hall C. A 10.6 GeV longitudinally polarized electron beam was incident on an unpolarized liquid hydrogen target, and the scattered electron and produced meson were detected in two magnetic focusing spectrometers, enabling precision cross section measurements. The cross section ratio $σ_{LT'}/σ_0$ was extracted from the beam-spin asymmetry $A_{LU}$. The t -dependence of $σ_{LT'}/σ_0$ was determined at fixed $Q^2$ and $x_B$ over a range of kinematics from 2 < $Q^2$ < 6 GeV$^2$ above the resonance region ($W$ > 2 GeV). Furthermore, these data are combined with recent results from CLAS/CLAS12 to determine the $Q^2$-dependence of at two $(x_B, t)$ settings. This was fairly flat, with $Q^2$ not having a measurable effect on the value of in the range explored. Results are compared to predictions from the generalized parton distribution (GPD) formalism, which relies explicitly on hard/soft factorization, and Regge formalism. The Regge models better predict $σ_{LT'}/σ_0$, which suggests that the factorization regime is not yet reached.
Nanoscale carbides enhance ultra-strong ceramics and show activity as high-performance catalysts. Traditional lengthy carburization methods for carbide syntheses usually result in coked surface, large particle size, and uncontrolled phase. Here, a flash Joule heating process is developed for ultrafast synthesis of carbide nanocrystals within 1 s. Various interstitial transition metal carbides (TiC, ZrC, HfC, VC, NbC, TaC, Cr 2 C 3 , MoC, and W 2 C) and covalent carbides (B 4 C and SiC) are produced using low-cost precursors. By controlling pulse voltages, phase-pure molybdenum carbides including β-Mo 2 C and metastable α-MoC 1-x and η-MoC 1-x are selectively synthesized, demonstrating the excellent phase engineering ability of the flash Joule heating by broadly tunable energy input that can exceed 3000 K coupled with kinetically controlled ultrafast cooling (>10 4 K s –1 ). Theoretical calculation reveals carbon vacancies as the driving factor for topotactic transition of carbide phases. The phase-dependent hydrogen evolution capability of molybdenum carbides is investigated with β-Mo 2 C showing the best performance.