Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Fermi surface”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Tunable terahertz structure based on graphene hyperbolic metamaterials

Photoexcited graphene can behave as the gain medium aiming to come up with the coherent radiation at low THz spectral region. However, its response is very weak because of its atomic dimensions. Herein, a different design aiming to obtain effective tunable THz amplifiers, having small dimensions and lasers with broadband operation based on active THz hyperbolic metamaterials (HMM) is demonstrated. HMMs are considered by employing multiple stacked photoexcited graphene sheets divided by dielectric spacers. Herein, we study and characterize the hyperbolic THz regime of the studied atomic active HMM. A broadband slow-wave propagation regime takes place if the graphene-based HMM system is periodically patterned. This occurs due to the hyperbolic dispersion. Doing so, reconfigurable amplification of THz waves in a broad-spectrum region is attained. This might be engineered by tuning the quasi-Fermi level of graphene. Moreover, the mechanisms leading to the increase of the frequency region of bound surface wave have been proposed in the frame of the current study.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Hydrogen adsorption induced antiferrodistortive distortion and metallization at the (001) surface of SrTiO{sub 3}

SrTiO{sub 3} (STO) is attracting lots of research interests due to the rich physics and properties presented at its surfaces and the interfaces of STO with other transition metal oxides. Based on density functional theory methods, we have investigated the influence of hydrogen (H) atoms adsorption at the (001) surface of STO on the geometrical and electronic structures of the surface. We find that H adsorption induces significant antiferrodistortive (AFD) distortion of TiO{sub 6} octahedra at the surface. By calculating H adsorption energy, we show that AFD distortion makes a significant contribution to the stability of H adsorbed STO surfaces. The calculated energy position of O-H bond states by hybrid functional method is 9.9 eV below Fermi level, in agreement with experimental value of 10 eV. The electrons donated by H atoms first occupy several d{sub xy} bands and then start to fill in degenerate d{sub yz}/d{sub xz} bands, indicating the metallization of initially insulating STO. The band splitting and occupy sequence calculated here are consistent with recent angle-resolved photoemission spectroscopy experiments. Our results reveal that H adsorption changes the atomic and electronic structures and thus induce fascinating properties at the surface of STO.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Disorder induced interface states and their influence on the Al/Ge nanowires Schottky devices

It has been demonstrated that the presence of oxide monolayers in semiconductor surfaces alters the electronic potential at surfaces and, consequently, can drastically affect the electronic transport features of a practical device such as a field effect transistor. In this work experimental and theoretical approaches to characterize Al/germanium nanowire Schottky devices by using samples covered with a thin oxide layer (2 nm width) were explored. It was also demonstrated that the oxide layer on Ge causes a weak dependence of the metal work function on Schottky barrier heights indicating the presence of Fermi level pinning. From theoretical calculations the pinning factor S was estimated to range between 0.52 and 0.89, indicating a weak Fermi level pinning which is induced by the presence of charge localization at all nanowires' surface coming from interface states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Fermi -LAT Observations of $γ$-Ray Emission toward the Outer Halo of M31

The Andromeda galaxy is the closest spiral galaxy to us and has been the subject of numerous studies. It harbors a massive dark matter halo, which may span up to ~600 kpc across and comprises ~90% of the galaxy's total mass. This halo size translates into a large diameter of 42° on the sky, for an M31–Milky Way (MW) distance of 785 kpc, but its presumably low surface brightness makes it challenging to detect with $γ$-ray telescopes. Using 7.6 years of Fermi Large Area Telescope ( Fermi –LAT) observations, we make a detailed study of the $γ$-ray emission between 1–100 GeV toward M31's outer halo, with a total field radius of 60° centered at M31, and perform an in-depth analysis of the systematic uncertainties related to the observations. We use the cosmic-ray propagation code GALPROP to construct specialized interstellar emission models to characterize the foreground $γ$-ray emission from the MW, including a self-consistent determination of the isotropic component. We find evidence for an extended excess that appears to be distinct from the conventional MW foreground, having a total radial extension upward of ~120–200 kpc from the center of M31. We discuss plausible interpretations of the excess emission, but emphasize that uncertainties in the MW foreground—and in particular, modeling of the H I-related components—have not been fully explored and may impact the results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Characterization of electroless nickel-phosphorus plating for ultracold-neutron storage

Electroless nickel plating is an established industrial process that provides a robust and relatively low-cost coating suitable for transporting and storing ultracold neutrons (UCN). Using roughness measurements and UCN-storage experiments we characterized UCN guides made from polished aluminum or stainless-steel tubes plated by several vendors. All electroless nickel platings were similarly suited for UCN storage with an average loss probability per wall bounce of 2.8 • 10 -4 to 4.1 • 10 -4 for energies between 90 neV and 190 neV, or a ratio of imaginary to real Fermi potential η of 1.7 • 10 -4 to 3.3 • 10 -4 . Measurements at different elevations indicate that the energy dependence of UCN losses is well described by the imaginary Fermi potential. Some special considerations are required to avoid an increase in surface roughness during the plating process and hence a reduction in UCN transmission. Increased roughness had only a minor impact on storage properties. In conclusion, based on these findings we chose a vendor to plate the UCN-production vessel that will contain the superfluid-helium converter for the new TRIUMF UltraCold Advanced Neutron (TUCAN) source, achieving acceptable UCN-storage properties with η = 3.5(5)•10 -4 .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Observation of Weyl fermions in a magnetic non-centrosymmetric crystal

The absence of inversion symmetry in non-centrosymmetric materials has a fundamental role in the emergence of a vast number of fascinating phenomena, like ferroelectricity, second harmonic generation, and Weyl fermions. The removal of time-reversal symmetry in such systems further extends the variety of observable magneto-electric and topological effects. Here we report the striking topological properties in the non-centrosymmetric spin-orbit magnet PrAlGe by combining spectroscopy and transport measurements. By photoemission spectroscopy below the Curie temperature, we observe topological Fermi arcs that correspond to projected topological charges of ±1 in the surface Brillouin zone. In the bulk, we observe the linear energy-dispersion of the Weyl fermions. We further observe a large anomalous Hall response in our magneto-transport measurements, which is understood to arise from diverging bulk Berry curvature fields associated with the Weyl band structure. These results establish a novel Weyl semimetal phase in magnetic non-centrosymmetric PrAlGe.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Regulating surface potential maximizes voltage in all-perovskite tandems

The open circuit voltage (V OC ) deficit in perovskite solar cells (PSCs) is greater in wide bandgap (>1.7 eV) cells than in ~1.5 eV perovskites. Quasi-Fermi level splitting (QFLS) measurements reveal V OC -limiting recombination at the electron transport layer (ETL) contact. This, we find, stems from inhomogeneous surface potential and poor perovskite-ETL energetic alignment. Common monoammonium surface treatments fail to address this; instead we introduce diammonium molecules to modify the perovskite surface states and achieve a more uniform spatial distribution of surface potential. Using 1,3-propane diammonium (PDA), QFLS increases by 90 meV, enabling 1.79 eV PSCs with a certified 1.33 V V OC , and > 19% power conversion efficiency (PCE). Incorporating this layer into a monolithic all-perovskite tandem, we report a record V OC of 2.19 V (89% of the Detailed Balance V OC limit) and > 27% PCE (26.3% certified quasi-steady-state). Furthermore, these tandems retain more than 86% of their initial PCE after 500 hrs operation.

14 SOLAR ENERGY↗
DOE OSTI2023

Reversal of spin-polarization near the Fermi level of the Rashba semiconductor BiTeCl

Abstract Spin–orbit coupling forms the physical basis for quantum materials with non-trivial topology and potential spintronics applications. The Rashba interaction is a textbook model of spin–orbit interactions, with charge carriers undergoing linear, isotropic spin-splitting in momentum space. Recently, non-centrosymmetric semiconductors in the family BiTe X ( X = Cl, Br, I) have been identified as exemplary Rashba materials due to the strong splitting of their bulk bands, yet a detailed investigation of their spin textures, and their relationships to local crystal symmetry, is currently lacking. We perform high-efficiency spin-resolved photoemission spectroscopy to directly image the spin texture of surface states of BiTeCl, and we find dramatic deviations from idealized behavior, including a reversal of the spin-polarization near the Fermi level. We show that this behavior can be described by higher-order contributions to the canonical Rashba model with the surface states localized to individual trilayers of the crystal. Due to the prominence of these effects near the Fermi level, they should have a strong impact on the spin-dependent transport of carriers.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Magnetic modulation doping in topological insulators toward higher-temperature quantum anomalous Hall effect

Quantum anomalous Hall effect (QAHE), which generates dissipation-less edge current without external magnetic field, is observed in magnetic-ion doped topological insulators (TIs) such as Cr- and V-doped (Bi,Sb){sub 2}Te{sub 3}. The QAHE emerges when the Fermi level is inside the magnetically induced gap around the original Dirac point of the TI surface state. Although the size of gap is reported to be about 50 meV, the observable temperature of QAHE has been limited below 300 mK. We attempt magnetic-Cr modulation doping into topological insulator (Bi,Sb){sub 2}Te{sub 3} films to increase the observable temperature of QAHE. By introducing the rich-Cr-doped thin (1 nm) layers at the vicinity of both the surfaces based on non-Cr-doped (Bi,Sb){sub 2}Te{sub 3} films, we have succeeded in observing the QAHE up to 2 K. The improvement in the observable temperature achieved by this modulation-doping appears to be originating from the suppression of the disorder in the surface state interacting with the rich magnetic moments. Such a superlattice designing of the stabilized QAHE may pave a way to dissipation-less electronics based on the higher-temperature and zero magnetic-field quantum conduction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1989

Surface structure of neutron stars with high magnetic fields

The equation of state of cold dense matter in strong magnetic fields is calculated in the Thomas-Fermi and Thomas-Fermi-Dirac approximations. For use in the latter calculation, a new expression is derived for the exchange energy of the uniform electron gas in a strong magnetic field. Detailed calculations of the density profile in the surface region of a neutron star are described for a variety of equations of state, and these show that the surface density profile is strongly affected by the magnetic field, irrespective of whether or not matter in a magnetic field has a condensed state bound with respect to isolated atoms. It is also shown that, as a consequence of the field dependence of the screening potential, magnetic fields can significantly increase nuclear reaction rates.

Fushiki, I.↗
DOE OSTI2015

Electronic and magnetic properties of nonmetal atoms adsorbed ReS{sub 2} monolayers

The stable configurations and electronic and magnetic properties of nonmetal atoms (H, N, P, O, S, F, and Cl) adsorbed ReS{sub 2} monolayers have been investigated by first-principles calculations. It is found that H, O, S, F, and Cl prefer to occupy the peak sites of S atoms, while both N and P atoms favor the valley sites of S atoms. The ReS{sub 2} sheet exhibits a good adsorption capability to nonmetal atoms. The reconstruction of the surface is pronounced in N- and P-adsorbed ReS{sub 2} monolayers. In H-adsorbed case, the Fermi level is pulled into the conduction band, which results in the semiconductor-metal transition. The same magnetic moment of 1μ{sub B} is found in the N-, P-, F-, and Cl-adsorbed ReS{sub 2} monolayers, while the mechanisms of forming magnetic moment for N (P)- and F (Cl)-adsorbed cases are different. In addition, the spatial extensions of spin density in P-, F-, and Cl-adsorbed cases are larger than that in N-adsorbed case, which is more suitable to achieve long-range magnetic coupling interaction at low defect concentrations. Our results provide insight for achieving metal-free magnetism and a tunable band gap for various electronic and spintronic devices based on ReS{sub 2}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Manifesto on the Thermochemistry of Nanoscale Redox Reactions for Energy Conversion

Advancements in the use of nanoscale materials for energy conversions will rely on a clear understanding of reaction thermochemistry. While band edge and Fermi energies can be rigorous thermodynamic descriptors of bulk materials, we show here that their application to nanoscale systems is problematic. A change of one electron at a 1000 atom nanoparticle or a localized surface site on a catalyst/electrode causes significant nuclear reorganization of the system. Electron transfer is often coupled with solvent reorganization and/or with the transfer of ions, including ion intercalation, surface binding, and movement within the surrounding double layer. These effects can be significant (even for some bulk materials). However, Fermi and band energies, as typically used, do not include the energetics of nuclear reorganizations or cation coupling. A comprehensive approach to nanoscale charge transfer thermodynamics must explicitly consider these effects in order to have a more complete understanding and greater control of nanoscale redox reactivity.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2016

Topological semimetals with helicoid surface states

We show here that the surface dispersions of topological semimetals map to helicoidal structures, where the bulk nodal points project to the branch points of the helicoids whose equal-energy contours are Fermi arcs. This mapping is demonstrated in the recently discovered Weyl semimetals and leads us to predict new types of topological semimetals, whose surface states are represented by double- and quad-helicoid surfaces. Each helicoid or multi-helicoid is shown to be the non-compact Riemann surface representing a multi-valued holomorphic function (generating function). The intersection of multiple helicoids, or the branch cut of the generating function, appears on high-symmetry lines in the surface Brillouin zone, where surface states are guaranteed to be doubly degenerate by a glide reflection symmetry. We predict the heterostructure superlattice [(SrIrO 3 ) 2 (CaIrO 3 ) 2 ] to be a topological semimetal with double-helicoid surface states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

A first-principles study of Pt thin films on SrTiO{sub 3}(100): Support effects on CO adsorption

Density functional theory was used to study CO adsorption on thin Pt metal films supported on SrO- and TiO{sub 2}-terminated SrTiO{sub 3}(100) surfaces. Regardless of substrate-termination, significant enhancement in CO binding occurred on the Pt monolayer compared to the bulk Pt(100) surface. We also observed CO-coverage dependent shifting of Pt atoms, influenced by the nature of underlying oxide atoms. These oxide-induced effects become negligible after depositing more than 2 monolayers of Pt. Evaluating the electronic structures of oxide-supported Pt showed that the interaction of filled Pt d{sub xz+yz} and empty Pt d{sub z{sup 2}} states with CO molecular orbitals can be directly related to CO adsorption on the Pt/SrTiO{sub 3}(100) surface. A hybrid d-band model is able to capture the CO adsorption trends for systems that do not show large lateral distortion except for the case of Pt adsorbed above the Sr atom on the SrO-termination. For this case, charge transfer from adjacent Pt atoms leads to a large filled d{sub z{sup 2}} peak below the Fermi level that weakens the Pt–CO σ bonding due to Pauli repulsion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Gate-tunable coherent transport in Se-capped Bi{sub 2}Se{sub 3} grown on amorphous SiO{sub 2}/Si

A topological insulator (TI) is an exotic material that has a bulk insulating gap and metallic surface states with unique spin-momentum locking characteristics. Despite its various important applications, large scale integration of TI into MOSFET technologies and its coherent transport study are still rarely explored. Here, we report the growth of high quality Bi{sub 2}Se{sub 3} thin film on amorphous SiO{sub 2}/Si substrate using MBE. By controlling the thickness of the film at ∼7 nm and capping the as grown film in situ with a 2 nm-thick Se layer, largest electrostatic field effect is obtained and the resistance is changed by almost 300%. More importantly, pronounced gate-tunable weak antilocalization (WAL) is observed, which refers to modulation of α from ∼−0.55 to ∼−0.2 by applying a back gate voltage. The analysis herein suggests that the significant gate-tunable WAL is attributable to the transition from weak disorder into intermediate disorder regime when the Fermi level is shifted downward by increasing the negative back gate voltage. Our findings may pave the ways towards the development of TI-based MOSFET and are promising for the applications of electric-field controlled spintronic and magnetic device.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

First-principles study of the Kondo physics of a single Pu impurity in a Th host

Based on its condensed-matter properties, crystal structure, and metallurgy, which includes a phase diagram with six allotropic phases, plutonium is one of the most complicated pure elements in its solid state. Its anomalous properties, which are indicative of a very strongly correlated state, are related to its special position in the periodic table, which is at the boundary between the light actinides that have itinerant 5f electrons and the heavy actinides that have localized 5f electrons. As a foundational study to probe the role of local electronic correlations in Pu, we use the local-density approximation together with a continuous-time quantum Monte Carlo simulation to investigate the electronic structure of a single Pu atom that is either substitutionally embedded in the bulk and or adsorbed on the surface of a Th host. This is a simpler case than the solid phases of Pu metal. With the Pu impurity atom we have found a Kondo resonance peak, which is an important signature of electronic correlations, in the local density of states around the Fermi energy. We show that the peak width of this resonance is narrower for Pu atoms at the surface of Th than for those in the bulk due to a weakened Pu - 5f hybridization with the ligands at the surface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Adsorption of oxygen on low-index surfaces of the TiAl{sub 3} alloy

Method of the projector augmented waves in the plane-wave basis within the generalized-gradient approximation for the exchange-correlation functional has been used to study oxygen adsorption on (001), (100), and (110) low-index surfaces of the TiAl{sub 3} alloy. It has been established that the sites that are most energetically preferred for the adsorption of oxygen are hollow (H) positions on the (001) surface and bridge (B) positions on the (110) and (100) surfaces. Structural and electronic factors that define their energy preference have been discussed. Changes in the atomic and electronic structure of subsurface layers that occur as the oxygen concentration increases to three monolayers have been analyzed. It has been shown that the formation of chemical bonds of oxygen with both components of the alloy leads to the appearance of states that are split-off from the bottoms of their valence bands, which is accompanied by the formation of a forbidden gap at the Fermi level and by a weakening of the Ti–Al metallic bonds in the alloy. On the Al-terminated (001) and (110) surfaces, the oxidation of aluminum dominates over that of titanium. On the whole, the binding energy of oxygen on the low-index surfaces with a mixed termination is higher than that at the aluminum-terminated surface. The calculation of the diffusion of oxygen in the TiAl{sub 3} alloy has shown that the lowest barriers correspond to the diffusion between tetrahedral positions in the (001) plane; the diffusion of oxygen in the [001] direction occurs through octahedral and tetrahedral positions. An increase in the concentration of aluminum in the alloy favors a reduction in the height of the energy barriers as compared to the corresponding barriers in the γ-TiAl alloy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Diameter-selective alignment of carbon nanotubes on Si(001) stepped surfaces

We report total-energy electronic-structure calculations based on the density-functional theory that provide stable adsorption sites, structural characteristics, and energy bands of carbon nanotubes (CNTs) adsorbed on the Si(001) stepped surfaces. We choose (5,5), (9,9), and (13,13) armchair CNTs with the diameters of 6.8 Å, 12.2 Å, and 17.6 Å, respectively, as representatives of CNTs and explore all the possible adsorption sites either on the terrace or at step edges. We find that the (9,9) CNT is most favorably adsorbed at the edge of the double-layer step D{sub B} along the 〈110〉 direction, whereas the (5,5) and (13,13) CNTs favor the terrace site where the CNTs are perpendicular to the Si dimer rows. This finding is indicative of the diameter-selective self-organized alignment of CNTs by exploiting the Si surface steps along the particular direction. We also find that the electronic structure of each CNT is modified upon adsorption depending on the adsorption site and the diameter of the CNTs. In particular, the (9,9) CNT at the most stable step edge site becomes semiconducting and the resultant valence and conduction bands exhibit nearly linear dispersion with the effective mass of 0.085 m{sub 0} (m{sub 0}: bare electron mass), preserving the characteristics of the Dirac electrons. We also find that the flat bands appear near the Fermi level (E{sub F}) when the (13,13) CNT is adsorbed at the metastable D{sub B} step edge, inferring that spin polarization is possible for the CNT on the Si(001) stepped surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗