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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Universal relation between doping content and normal-state resistance in gate voltage tuned ultrathin Bi 2 Sr 2 CaCu 2 O 8 + x flakes

We report gate voltage tunable ultra-thin high-T c cuprates supply a unique platform to investigate the electronic phase diagram and superconductor-insulator transition. One of the challenges in this field is the precise determination of the doping content in the underdoped non-superconducting region. Here we report the discovery of a universal relation between the doping content p and the normal-state resistance at a fixed temperature R(T f ), p = α + β ln[1/R(T f )], in the ultra-thin Bi 2 Sr 2 CaCu 2 O 8+x flakes. The in-depth analysis shows that the evolution of carrier scattering probability with doping content and the change of effective mass caused by superconductor-insulator transition are two key factors leading to this logarithmic relation. Based on our finding, the more precise electronic phase diagram can be established. In addition, the superconductor-insulator transition is verified to be a quantum phase transition using a finite size scaling analysis. The scaling exponent z v is found to have a close correlation with the disorder levels. The present result provides an important foundation to investigate the fascinating electronic states in the ultra-thin cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Ab initio calculation of carrier mobility in semiconductors including ionized-impurity scattering

The past decade has seen the emergence of ab initio computational methods for calculating phonon-limited carrier mobilities in semiconductors with predictive accuracy. More realistic calculations ought to take into account additional scattering mechanisms such as, for example, impurity and grain-boundary scattering. Here, in this paper, we investigate the effect of ionized-impurity scattering on the carrier mobility. We model the analytical impurity potential parameterized from first principles by a collection of randomly distributed Coulomb scattering centers, and we include this relaxation channel into the ab initio Boltzmann transport equation, as implemented in the EPW code. We demonstrate this methodology by considering silicon, silicon carbide, and gallium phosphide, for which detailed experimental data are available. Our calculations agree well with experiments over a broad range of temperatures and impurity concentrations. For each compound investigated here, we compare the relative importance of electron-phonon scattering and ionized-impurity scattering, and we critically assess the reliability of Matthiessen's rule. We also show that an accurate description of dielectric screening and carrier effective masses can improve quantitative agreement with experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Comparison of interband related optical transitions and excitons in ZnGeN 2 and GaN

The optical dielectric function of ZnGeN 2 is calculated from the interband transitions using the energy bands calculated in the quasiparticle self-consistent (QS)GW^ method using two different levels of approximation: the independent particle approximation (IPA) and the Bethe-Salpeter Equation (BSE) approach. The first allows us to relate peaks in ε 2 to specific bands and k-points but does not include electron-hole interaction effects. The second includes electron-hole interaction or excitonic effects. The corresponding changes in the shape of ε 2 (ω) are found to be similar to those in GaN. The screened Coulomb interaction W^ is here calculated including electron-hole interactions in the polarization function and gives a band structure already going beyond the random phase approximation. The static dielectric constants including only electronic screening, commonly referred to as ε∞ , were calculated separately by extrapolating the wave vector dependent macroscopic dielectric function in the long-wavelength limit. Below the quasiparticle gap, we find three bound excitons optically active for different polarization. The convergence of these bound excitons with respect to the density of the k-mesh used in the BSE is studied and found to require a fine mesh. It is also found that these bound excitons originate from only the lowest conduction band and the top three valence bands. To incorporate the lattice screening, we include a scaling factor (ε∞/ε 0 ) 2 , which allows us to obtain exciton binding energies of the correct order of magnitude similar to those in GaN. Here, the excitons are related to each of the three fold split valence bands and the splittings of the latter are also studied as function of strain. Finally, a relation between the anisotropic effective masses and the valence band splitting is pointed out and explained.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Fermi surface topology and magnetotransport properties of superconducting Pd 3 Bi 2 Se 2

Pd 3 Bi 2 Se 2 is a rare realization of a superconducting metal with a non-zero topological invariant. Here, in this study, we report the growth of high-quality single crystals of layered Pd 3 Bi 2 Se 2 with a superconducting transition at T c ≈ 0.80 K and upper critical fields of ~10 mT and ~5 mT for the in plane and out-of-plane directions, respectively. Our density functional theory (DFT) calculations reveal three pairs of doubly degenerate bands crossing the Fermi level all displaying clear three dimensional dispersion consistent with the overall low electronic anisotropy (<2). The multiband electronic nature of Pd 3 Bi 2 Se 2 is evident in magneto-transport measurements, yielding a sign changing Hall resistivity at low temperatures. The magnetoresistance is non-saturating and follows Kohler’s scaling rule. We interpret the magneto-transport data in terms of open orbits that are revealed in the DFT calculated Fermi surface. de Haas-van Alphen (dHvA) oscillation measurements using torque magnetometry on single crystals yield four frequencies for out-of-plane fields: F α = (150 ± 26) T, F β = (293 ± 10) T, F γ = (375 ± 20) T and F η = (1017 ± 12) T, with the low frequency dominating the spectrum. Through the measurement of angular dependent dHvA oscillations and DFT calculations we identify the F α frequency with an approximately ellipsoidal electron pocket centered on the L 2 point of the Brillouin zone. Lifshitz-Kosevich analysis of the dHvA oscillations reveals a small cyclotron effective mass m* = (0.11 ± 0.02)m 0 and a nontrivial Berry phase for the dominant orbit. The presence of nontrivial topology in a bulk superconductor positions Pd 3 Bi 2 Se 2 as a potential candidate for exploring topological superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Charge self-consistent density functional theory plus ghost rotationally invariant slave-boson theory for correlated materials

We present a charge self-consistent density functional theory combined with the ghost rotationally invariant slave-boson (DFT+gRISB) formalism for studying correlated materials. Here, this method is applied to SrVO 3 and NiO, representing prototypical correlated metals and charge-transfer insulators. For SrVO 3 , we demonstrate that DFT+gRISB yields an accurate equilibrium volume and effective mass close to experimentally observed values. Regarding NiO, DFT+gRISB enables the simultaneous description of charge-transfer and Mott-Hubbard bands, significantly enhancing the accuracy of the original DFT+RISB approach. Furthermore, the calculated equilibrium volume and spectral function reasonably agree with experimental observations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Anisotropic hybridization in CeRhSn

The optical conductivity σ⁡(ω, T) of CeRhSn was studied by broadband infrared spectroscopy. Temperature-dependent spectral weight transfer occurs over high energy (0.8 eV) and temperature (~500 K) scales, classifying CeRhSn as a mixed-valent compound. The optical conductivity reveals a substantial anisotropy in the electronic structure. Renormalization of σ⁡(ω, T) occurs as a function of temperature to a coherent Kondo state with concomitant effective mass generation. Associated spectroscopic signatures were reproduced remarkably well by the combination of density functional theory and dynamical mean-field theory using a momentum-independent self-energy. The theory shows that the anisotropy for energies > 10 meV is mainly driven by the bare three-dimensional electronic structure that is renormalized by local electronic correlations. The possible influence of magnetic frustration and quantum criticality is restricted to lower energies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electrical transport and torque magnetometry studies of the kagome compound LuV 6 ⁢Sn 6 under high magnetic fields

We present a comprehensive investigation of the kagome metal LuV 6 ⁢Sn 6 through magnetotransport and torque magnetometry studies in magnetic fields up to 41 T and temperatures as low as 0.3 K. Magnetoresistance measurements up to 31 T reveal clear Shubnikov–de Haas (SdH) oscillations with two dominant frequency peaks: 𝐹 𝛼 =12 T and 𝐹 𝛽 =155 T. The Berry phase Φ 𝐁 , calculated from Landau level fan diagrams, indicates a nontrivial topology for both the 𝛼- and 𝛽-orbits. To explore the possibility of higher-frequency signals in LuV 6 ⁢Sn 6 , we employed another technique: torque magnetometry. Torque measured with applied fields up to 41 T reveals clear de Haas–van Alphen (dHvA) oscillations, with frequency signals as high as 10 kT. Angular and temperature-dependent quantum oscillation measurements allowed us to extract the effective mass of charge carriers and map the Fermi surface of LuV 6 ⁢Sn 6 . To complement the experimental findings, we performed electronic band structure and Fermi surface calculations. The electronic bands of LuV 6 ⁢Sn 6 reveal intriguing features, including flat bands, van Hove singularities, and Dirac points near the Fermi level. Two bands cross the Fermi level, contributing a deformed cylindrical shape at the Γ-point and small chainlike Fermi surfaces near the Brillouin zone boundaries. Theoretical quantum oscillation frequencies derived from Fermi surface cross-sectional areas align well with experimental SdH and dHvA results. These combined experimental and theoretical insights provide a deeper understanding of the electronic structure of LuV 6 ⁢Sn 6 and establish the foundation for exploring electronic properties in other vanadium- and titanium-based kagome systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Low-energy electrodynamics and a hidden Fermi liquid in the heavy-fermion compound CeCoIn 5

We present time-domain THz spectroscopy of thin films of the heavy-fermion superconductor CeCoIn 5 . Below the ≈40 K Kondo coherence temperature, a narrow Drude-like peak forms, as a result of the 𝑓-orbital–conduction-electron hybridization and the formation of the heavy-fermion state. The complex optical conductivity is analyzed through a Drude model and extended Drude model analysis. Via the extended Drude model analysis, we measure the frequency-dependent scattering rate (1/𝜏) and effective mass (𝑚*/𝑚 𝑏 ). This scattering rate shows a linear dependence on temperature, which matches the dependence of the resistivity as expected. Nevertheless, the width of the low-frequency Drude peak itself that is set by the renormalized quasiparticle scattering rate (1/𝜏*=𝑚 𝑏 /𝑚*⁢𝜏) shows a 𝑇 2 dependence. This is the scattering rate that characterizes the relaxation time of the renormalized quasiparticles. In conclusion, this gives evidence for a Fermi liquid state, which in conventional transport experiments is hidden by the strong temperature dependent mass.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Bose-Einstein condensation phenomenology in systems with repulsive interactions

The role of repulsive interactions in statistical systems of Bose particles is investigated. Three different phenomenological frameworks are considered: A mean-field model, an excluded volume model, and a model with a medium-dependent effective mass. All three models are tuned to yield similar equations of state, with only minor deviations from the ideal Bose gas at small chemical potentials. Our analysis indicates, however, that these models lead to qualitatively different results for the Bose-Einstein condensation phenomenon. We discuss the different aspects of this phenomenon, namely, an onset of the Bose-Einstein condensation, particle number fluctuations, and a behavior of the Bose condensate. The obtained results can be helpful for interpreting the lattice QCD data at small temperature and large isospin chemical potential and the data on multiple pion production in high-energy nuclear collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Constraints on the nuclear symmetry energy from asymmetric-matter calculations with chiral 𝑁⁢𝑁 and 3⁢𝑁 interactions

The nuclear symmetry energy is a key quantity in nuclear (astro)physics. It describes the isospin dependence of the nuclear equation of state, which is commonly assumed to be almost quadratic. Here, in this work, we confront this standard quadratic expansion of the equation of state with explicit asymmetric nuclear-matter calculations based on a set of commonly used Hamiltonians including two- and three-nucleon forces derived from chiral effective-field theory. We study, in particular, the importance of nonquadratic contributions to the symmetry energy, including the nonanalytic logarithmic term introduced by Kaiser [Phys. Rev. C 91, 065201 (2015)]. Our results suggest that the nonquadratic contribution to the symmetry energy can be systematically determined from the various Hamiltonians employed, and we obtain 0.74$^{+0.11}_{−0.08}$ MeV (or −1.02$^{+0.11}_{−0.08}$ MeV for the potential term with the effective-mass contribution) at nuclear saturation density, while the logarithmic contribution to the symmetry energy is relatively small and model-dependent. We also employ the meta-model approach to study the impact of the higher-order contributions on the neutron-star crust-core transition density, and find a 5% correction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Uncertainty quantification for neutrino opacities in core-collapse supernovae and neutron star mergers

We perform an extensive study of the correlations between the neutrino-nucleon inverse mean free paths (IMFPs) and the underlying equation of states (EoSs). Strong interaction uncertainties in the neutrino mean free path are investigated in different density regimes. The nucleon effective mass, the nucleon chemical potentials, and the residual interactions in the medium play an important role in determining neutrino-nucleon interactions in a density-dependent manner. Here we study how the above quantities are constrained by an EoS consistent with (i) nuclear mass measurements, (ii) proton-proton scattering phase shifts, and (iii) neutron star observations. We then study the uncertainties of both the charged current and the neutral current neutrino-nucleon inverse mean free paths due to the variation of these quantities, using the Hartree-Fock+random phase approximation method. Finally, we calculate the Pearson correlation coefficients between (i) the EoS-based quantities and the EoS-based quantities; (ii) the EoS-based quantities and the IMFPs; (iii) the IMFPs and the IMFPs. We find a strong impact of residual interactions on neutrino opacity in the spin and spin-isospin channels, which are not well constrained by current nuclear modelings.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Role of the chiral anomaly in polarized deeply inelastic scattering. III. Wess-Zumino-Witten contributions and chiral Ward identities for finite quark mass

We extend our prior results on the worldline computation of the axial vector-vector-vector (AVV) triangle anomaly in polarized deeply inelastic scattering (DIS) to the finite mass case by computing in addition the pseudoscalar-vector-vector (PVV) triangle graph. For the well-studied QED case, we show explicitly how the off-forward AVV pole exactly cancels an identical PVV pole. We then demonstrate the dramatic difference in QCD due to the chiral condensate, which qualitatively modifies anomalous Ward identities. As in the massless case, the anomaly pole in QCD is canceled by the dynamics of a primordial isosinglet pseudoscalar η ¯ -meson, whose Wess-Zumino-Witten coupling to the topological charge density shifts the pole to the physical η ′ mass, with the finite quark mass contribution differing by O ( 10 % ) from the Witten-Veneziano formula. We obtain a compact analytic expression for the finite mass corrections to Shore and Veneziano’s result that the proton’s net quark helicity Δ Σ ∝ χ QCD ′ | m = 0 ( 0 ) , the forward slope of the topological susceptibility in the chiral limit, and show they are of the order of a few percentages. Our prior prediction that the polarized DIS structure function g 1 is quenched by sphaleronlike topological transitions at small x is unaffected by quark mass effects. Our results illustrate how worldline computations of anomalous processes, in synergy with lattice computations and nonet chiral perturbation theory, can uncover novel nonperturbative features of QCD at the Electron-Ion Collider. Published by the American Physical Society 2025

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Nonlinear self-focusing in strongly magnetized pair plasma

An intense radiation field can modify plasma properties and the corresponding refractive index and lead to nonlinear propagation effects such as self-focusing. In this work, we estimate the corresponding effects in pair plasmas for circularly polarized waves, in both unmagnetized and strongly magnetically dominated cases. First, in the unmagnetized pair plasma the ponderomotive force does not lead to charge separation but to density depletion. Second, for astrophysically relevant plasmas of pulsar magnetospheres [and possible loci of fast radio bursts (FRBs)], where the cyclotron frequency $ω_B$ dominates over the plasma frequency $ω_p$ and the frequency of the electromagnetic wave $ω_B \gg ω_p, ω$, we show that (i) there is virtually no nonlinearity due to changing effective mass in the field of the wave; (ii) the ponderomotive force is $F^{(B)}_p = –m_ec^2/4B^2_0∇E^2$, which is reduced by a factor $(ω/ω_B)^2$ if compared to the unmagnetized case ($B_0$ is the external magnetic field and $\textit{E}$ is the electric field of the wave); and (iii) for a radiation beam propagating along a constant magnetic field in the pair plasma with density $n_±$, the ponderomotive force leads to the appearance of circular currents that lead to a decrease of the field within the beam by a factor $ΔB/B_0 = 2πn_±m_ec^2E^2 /B^4_0$. Applications to the physics of FRBs are discussed; we conclude that for the parameters of FRBs, the dominant magnetic field completely suppresses nonlinear self-focusing or filamentation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Detection of Hole Pockets in the Candidate Type-II Weyl Semimetal MoTe 2 from Shubnikov-de Haas Quantum Oscillations

We report the bulk electronic structure of T d -MoTe 2 features large hole Fermi pockets at the Brillouin zone center (Γ) and two electron Fermi surfaces along the Γ-X direction. However, the large hole pockets, whose existence has important implications for the Weyl physics of T d -MoTe 2 , has never been conclusively detected in quantum oscillations. This raises doubt about the realizability of Majorana states in T d -MoTe 2 , because these exotic states rely on the existence of Weyl points, which originated from the same band structure predicted by density functional theory (DFT). Here, we report an unambiguous detection of these elusive hole pockets via Shubnikov–de Haas (SdH) quantum oscillations. At ambient pressure, the quantum oscillation frequencies for these pockets are 988 and 1513 T, when the magnetic field is applied along the c axis. The quasiparticle effective masses m* associated with these frequencies are 1.50 and 2.77 m e , respectively, indicating the importance of Coulomb interactions in this system. We further measure the SdH oscillations under pressure. At 13 kbar, we detected a peak at 1798 T with m* = 2.86 m e . Relative to the oscillation data at a lower pressure, the amplitude of this peak experienced an enhancement, which can be attributed to the reduced curvature of the hole pockets under pressure. Combining our experimental data with DFT +U calculations, where U is the Hubbard parameter, our results shed light on why these important hole pockets have not been detected until now.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Domain Dynamics under Ultrafast Electric-Field Pulses

Exploring the dynamic responses of a material is of importance to both understanding its fundamental physics at high frequencies and potential device applications. Here we develop a phase-field model for predicting the dynamics of ferroelectric materials and study the dynamic responses of ferroelectric domains and domain walls subjected to an ultrafast electric field pulse. We discover a transition of domain evolution mechanisms from pure domain growth at a relatively low field to combined nucleation and growth of domains at a high field. We derive analytical models for the two regimes which allow us to extract the effective mass and damping coefficient of ferroelectric domain walls. The exhibition of two regimes for the ferroelectric domain dynamics at low and high electric fields is expected to be a general phenomenon that would appear for ferroic domains under other ultrafast stimuli. Finally, the present work also offers a general framework for studying domain dynamics and obtaining fundamental properties of domain walls and thus for manipulating the dynamic functionalities of ferroelectric materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Thermal and Quantum Melting Phase Diagrams for a Magnetic-Field-Induced Wigner Solid

A sufficiently large perpendicular magnetic field quenches the kinetic (Fermi) energy of an interacting two-dimensional (2D) system of fermions, making them susceptible to the formation of a Wigner solid (WS) phase in which the charged carriers organize themselves in a periodic array in order to minimize their Coulomb repulsion energy. In low-disorder 2D electron systems confined to modulation-doped GaAs heterostructures, signatures of a magnetic-field-induced WS appear at low temperatures and very small Landau level filling factors ($\textit{ν}$ ≃ 1/5). In dilute GaAs 2D hole systems, on the other hand, thanks to the larger hole effective mass and the ensuing Landau level mixing, the WS forms at relatively higher fillings ($\textit{ν}$ ≃ 1/3). Here we report our measurements of the fundamental temperature vs filling phase diagram for the 2D holes’ WS-liquid thermal melting. Moreover, via changing the 2D hole density, we also probe their Landau level mixing vs filling WS-liquid quantum melting phase diagram. In this work, we find our data to be in good agreement with the results of very recent calculations, although intriguing subtleties remain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Topological Phase Transition and Phonon-Space Dirac Topology Surfaces in ZrTe5

We use first-principles methods to demonstrate that, in ZrTe 5 , a layered van der Waals material like graphite, atomic displacements corresponding to five of the six zone-center A g (symmetry-preserving) phonon modes can drive a topological transition from a strong to a weak topological insulator with a Dirac semimetal state emerging at the transition, giving rise to a Dirac topology surface in the multidimensional space formed by the A g phonon modes. This implies that the topological transition in ZrTe 5 , can be realized with many different settings of external stimuli capable of penetrating through the phonon-space Dirac surface without breaking the crystallographic symmetry. Furthermore, we predict that domains with effective mass of opposite signs can be created by laser pumping and will host Weyl modes of opposite chirality propagating along the domain boundaries. Studying phonon-space topology surfaces provides a new route to understanding and utilizing the exotic physical properties of ZrTe 5 , and related quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Phonon Screening of Excitons in Semiconductors: Halide Perovskites and Beyond

The ab initio Bethe-Salpeter equation (BSE) approach, an established method for the study of excitons in materials, is typically solved in a limit where only static screening from electrons is captured. Here, we generalize this framework to include dynamical screening from phonons at lowest order in the electron-phonon interaction. We apply this generalized BSE approach to a series of inorganic lead halide perovskites, CsPbX 3 , with X=Cl, Br, and I. We find that inclusion of screening from phonons significantly reduces the computed exciton binding energies of these systems. By deriving a simple expression for phonon screening effects, we reveal general trends for their importance in semiconductors and insulators, based on a hydrogenic exciton model. We demonstrate that the magnitude of the phonon screening correction in isotropic materials can be reliably predicted using four material specific parameters: the reduced effective mass, static and optical dielectric constants, and frequency of the most strongly coupled longitudinal-optical phonon mode. Finally, this framework helps to elucidate the importance of phonon screening and its relation to excitonic properties in a broad class of semiconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗