Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Band Structure”

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 1,621 records · Page 90

Thickness-dependent polaron crossover in tellurene

Polarons, quasiparticles from electron-phonon coupling, are crucial for material properties including high-temperature superconductivity and colossal magnetoresistance. However, scarce studies have investigated polaron formation in low-dimensional materials with phonon polarity and electronic structure transitions. In this work, we studied polarons of tellurene, composed of chiral Te chains. The frequency and linewidth of the A 1 phonon, which becomes increasingly polar for thinner tellurene, change abruptly for thickness below 10 nanometers, where field-effect mobility drops rapidly. These phonon and transport signatures, combined with phonon polarity and band structure, suggest a crossover from large polarons in bulk tellurium to small polarons in few-layer tellurene. Effective field theory considering phonon renormalization in the small-polaron regime semiquantitatively reproduces the phonon hardening and broadening effects. This polaron crossover stems from the quasi–one-dimensional nature of tellurene, where modulation of interchain distance reduces dielectric screening and promotes electron-phonon coupling. Our work provides valuable insights into the influence of polarons on phononic, electronic, and structural properties in low-dimensional materials.

42 ENGINEERING↗

What determines the location of satellites and planets?

The discrete structural pattern in the distribution of the satellites and planets around their primaries has since its discovery been thought to hold the key to the origin and evolution of the solar system. Different attempts to rationalize this distribution are reviewed with emphasis on theories with foundation in verifiable physical processes. Foremost among these is the band structure theory, which relates the emplacement of interstellar dust and gas source material around the magnetized primarily to the critical velocity for ionization of the four major interstellar gas components. The uncertainties, that are inevitable in all reconstructions, are in this theory compensated by the support from precise manifestations of the 2/3 effect in the Saturnian ring system and in the asteroid belt, and by the reproduction of related phenomena in laboratory and space experiments.

Arrhenius, G.↗

Substrate Effects on Electronic Properties of Atomic Chains

Atomic chains, precise structures of adatoms created on an atomically regulated surface, are candidates for constituent elements in future electronics. It was predicted that Si chains were metallic and Mg chains were semiconducting, and a doping method was also discussed. The substrate was assumed to work as a non-interacting template holding the adatoms. However, this scheme requires a low-temperature environment so that the adatoms will not displace from their ideal positions due to unwanted thermal agitation. For better structural stability, we may seek a scheme to allow the adatoms to form chemical bonding with the substrate atoms and secure their positions. The chemical bonding has two major effects on the chain electronic properties. First, only the remaining s and p orbitals in an adatom not used for the chemical bonding can decide chain band structures, rather than the full set of orbitals previously assumed. Second, because of a possible HOMO energy difference between adatom and substrate atom, semiconducting chains are unintentionally doped. These effects are studied with a self-consistent tight-binding method with universal parameters. With one adatom per unit cell, adatom chains are semiconducting: (1) if adatoms are of group III and form one chemical bond per adatom, or (2) if adatoms are of group IV and form two chemical bonds. 'Me previous result [I I of realizing semiconducting chains by group II adatoms without chemical bonds is consistent with this picture. When the HOMO energy in an adatom is shallower than that in a substrate atom, the entire chain is positively polarized, unintentionally achieving p-type doping. When deeper, the chain is negatively charged, achieving n-type doping.

Yamada, Toshishige↗

Magnetic phase diagram and electronic structure of UPt 2 Si 2 at high magnetic fields: A possible field-induced Lifshitz transition

We have measured Hall effect, magnetotransport and magnetostriction on the field induced phases of single crystalline UPt2Si2 in magnetic fields up to 60T at temperatures down to 50mK, this way firmly establishing the phase diagram for magnetic fields Bka and c axes. Moreover, for Bkc axis we observe strong changes in the Hall effect at the phase boundaries. From a comparison to band structure calculations utilizing the concept of a dual nature of the uranium 5f electrons, we propose that these represent field induced topological changes of the Fermi surface due to at least one Lifshitz transition. Furthermore, we find a unique history dependence of the magnetotransport and magnetostriction data, indicating that the proposed Lifshitz type transition is of a discontinuous nature, as predicted for interacting electron systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Effect of structural disordering on magnetic and magneto-optical properties of F e 3 Si

The electronic, magnetic, transport, and magneto-optical properties of the D0 3 and amorphous Fe 3 Si are investigated by using the first-principles calculations. A strong correlation between local magnetization and atomic arrangement is established. Here, the amorphization significantly alters the spin polarization and the magneto-optical Kerr rotation spectrum but has a little influence on anomalous Hall conductivity. Analyses in band structures and interband matrix elements provide clear insights for the understanding of these results.

36 MATERIALS SCIENCE↗

On the New Oxyarsenides Eu 5 Zn 2 As 5 O and Eu 5 Cd 2 As 5 O

The new quaternary phases Eu5Zn2As5O and Eu5Cd2As5O have been synthesized by metal flux reactions and their structures have been established through single-crystal X-ray diffraction. Both compounds crystallize in the centrosymmetric space group Cmcm (No. 63, Z = 4; Pearson symbol oC52), with unit cell parameters a = 4.3457(11) Å, b = 20.897(5) Å, c = 13.571(3) Å; and a = 4.4597(9) Å, b = 21.112(4) Å, c = 13.848(3) Å, for Eu5Zn2As5O and Eu5Cd2As5O, respectively. The crystal structures include one-dimensional double-strands of corner-shared MAs4 tetrahedra (M = Zn, Cd) and As–As bonds that connect the tetrahedra to form pentagonal channels. Four of the five Eu atoms fill the space between the pentagonal channels and one Eu atom is contained within the channels. An isolated oxide anion O2– is located in a tetrahedral hole formed by four Eu cations. Applying the valence rules and the Zintl concept to rationalize the chemical bonding in Eu5M2As5O (M = Zn, Cd) reveals that the valence electrons can be counted as follows: 5 × [Eu2+] + 2 × [M2+] + 3 × [As3–] + 2 × [As2–] + O2–, which suggests an electron-deficient configuration. The presumed h+ hole is confirmed by electronic band structure calculations, where a fully optimized bonding will be attained if an additional valence electron is added to move the Fermi level up to a narrow band gap (Eu5Zn2As5O) or pseudo-gap (Eu5Cd2As5O). In order to achieve such a formal charge balance, and hence, narrow-gap semiconducting behavior in Eu5M2As5O (M = Zn, Cd), europium is theorized to be in a mixed-valent Eu2+/ Eu3+ state.

36 MATERIALS SCIENCE↗

Study of Structural, Electronic, and Magnetic Properties of Cubic Lanthanide Based on Oxide Perovskite-Type NdGaO{sub 3}

Based on the density functional theory (DFT), the full-potential linearized augmented plane wave with local orbital (FP-L/APW+lo) technique is now employed in this approach to understand the structural, electronic, and magnetic properties of simple cubic oxide perovskite NdGaO{sub 3} compound. In all this investigation, the exchange-correlation (XC) energy is selected in the framework of spin-polarized generalized gradient approximation (spin-GGA). The structural analysis unveils that the ferromagnetic (FM) phase is the stable ground state of the cubic NdGaO{sub 3} compound, where the equilibrium lattice parameters (lattice constant (a{sub 0}), bulk modulus (B{sub 0}), and its first pressure derivative (B′)) are determined in both FM and paramagnetic (PM) phases. The spin-polarized electronic properties (band structure and density of states) of the cubic NdGaO{sub 3} oxide perovskite are studied under the platform of equilibrium lattice parameters; this investigation demonstrates the half-metallic behavior of the studied cubic NdGaO{sub 3} compound because the spin-up case displays the metallic nature, whereas the semiconducting character is observed in spin-down case. The magnetic properties reveal that the total magnetic moment of the cubic NdGaO{sub 3} compound is equal to 3 μ{sub B} and its contribution is mostly generated by Nd atoms, whereas feeble local magnetic moments are installed in non-magnetic Ga and O sites. Through the electronic and magnetic results, we conclude that the cubic perovskite NdGaO{sub 3} compound is classified as a half-metallic ferromagnetic material.

36 MATERIALS SCIENCE↗

Effects of periodic scattering potential on Landau quantization and ballistic transport of electrons in graphene

A two-dimensional periodic array of scatterers has been introduced to a single layer of graphene in the presence of an external magnetic field perpendicular to the graphene layer. The eigenvalue equation for such a system has been solved numerically to display the structure of split Landau subbands as functions of both wave number and magnetic flux. The effects of pseudo-spin coupling and Landau subbands mixing by a strong scattering potential have been demonstrated. Additionally, we investigated the square barrier tunneling problem when magnetic field is present, as well as demonstrate the crucial difference in the modulated band structure between graphene and the two-dimensional electron gas. The low-magnetic field regime is particularly interesting for Dirac fermions and has been discussed. Tunneling of Dirac electrons through a magnetic potential barrier has been investigated to complement the reported results on electrostatic potential scattering in the presence of an ambient magnetic field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Role of Gd{sup 3+} ion on downshifting and upconversion emission properties of Pr{sup 3+}, Yb{sup 3+} co-doped YNbO{sub 4} phosphor and sensitization effect of Bi{sup 3+} ion

Dual-mode luminescence (downshifting-DS and upconversion-UC) properties of Pr{sup 3+}/Yb{sup 3+} co-doped Y{sub 1−x}Gd{sub x}NbO{sub 4} (x = 0.0, 0.5, and 1.0) phosphors synthesized by solid state reaction technique have been explored with and without Gd{sup 3+} ion. The structural characterizations (XRD, SEM, and FTIR) confirm the pure phase of YNbO{sub 4} phosphor. Further, with the Gd{sup 3+} ion co-doping, the YNbO{sub 4} phosphors having a random shape and the large particle size are found to be transformed into nearly spherical shape particles with the reduced particle size. The optical band gaps (E{sub g}) of Y{sub 1−x}Gd{sub x}NbO{sub 4} (x = 0.00, 0.25, 0.50, and 1.00) calculated from UV-Vis-NIR measurements are ∼3.69, 4.00, 4.38, and 4.44 eV, respectively. Moreover, YNbO{sub 4} phosphor is a promising blue emitting material, whereas Y{sub 1−x−y−z}Pr{sub y}Yb{sub z}Gd{sub x}NbO{sub 4} phosphor gives intense green, blue, and red emissions via dual-mode optical processes. The broad blue emission arises due to (NbO{sub 4}){sup 3−} group of the host with λ{sub ex} = 264 nm, whereas Pr{sup 3+} doped YNbO{sub 4} phosphor gives dominant red and blue emissions along with comparatively weak green emission on excitation with λ{sub ex} = 300 nm and 491 nm. The concentration dependent variation in emission intensity at 491 nm ({sup 3}P{sub 0}→{sup 3}H{sub 4} transition) and 612 nm ({sup 1}D{sub 2}→{sup 3}H{sub 4} transition); at 612 nm ({sup 1}D{sub 2}→{sup 3}H{sub 4} transition) and 658 nm ({sup 3}P{sub 0}→{sup 3}F{sub 2} transition) of Pr{sup 3+} ion in YNbO{sub 4} phosphor with λ{sub ex} = 300 nm and 491 nm excitations, respectively, has been thoroughly explored and explained by the cross-relaxation process through different channels. The sensitization effect of Bi{sup 3+} ion co-doping on DS properties of the phosphor has also been studied. The observed DS results have been optimized by varying the concentration of Pr{sup 3+} and Bi{sup 3+} ions, and the results are explained by the well-known simple band structure model. The study of Gd{sup 3+} co-doping reveals noticeable differences in DS characteristics of Y{sub 1−x}Pr{sub x}NbO{sub 4} phosphors: the overall decrement and increment (except for 612 nm emission) in intensity of DS emission on excitation with λ{sub ex} = 264 nm and 491 nm, respectively. These observations have been thoroughly explained, and the {sup 1}D{sub 2}→{sup 3}H{sub 4} transition (612 nm) of Pr{sup 3+} ion is found to be strongly dependent on surrounding environment of the host matrix. The UC properties of Y{sub 0.95−x}Pr{sub x}Yb{sub 0.05}NbO{sub 4} phosphors have been explored using Near Infra-Red (NIR) excitation. The material gives intense green and relatively weak blue and red UC emissions with λ{sub ex} = 980 nm. Interestingly, the UC emission intensity is further enhanced in the case of Y{sub 0.949−x}Pr{sub 0.001}Yb{sub 0.05}Gd{sub x}NbO{sub 4} phosphors. In addition, the less explored laser induced heating effect with the pump power as well as the irradiation time on the UC emission has been explored in Y{sub 0.949−x}Pr{sub 0.001}Yb{sub 0.05}Gd{sub x}NbO{sub 4} (x = 0, 0.5, and 0.949) phosphor samples, and subsequently, this feature has been found to be superior for Gd{sub 0.949}Pr{sub 0.001}Yb{sub 0.05}NbO{sub 4} phosphor. The comparative study between the two hosts, viz., YNbO{sub 4} and GdNbO{sub 4} shows that GdNbO{sub 4} is better than YNbO{sub 4} for UC emission behavior; however, a reverse is observed as for as DS behavior is concerned only for the particular excitation wavelength (λ{sub ex} = 264 nm).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Bulk Fermi surfaces of the Dirac type-II semimetallic candidate NiTe 2

Here, we present a study on the Fermi surface of the Dirac type-II semimetallic candidate NiTe 2 via the temperature and angular dependence of the de Haas–van Alphen (dHvA) effect measured in single crystals grown through Te flux. In contrast to its isostructural compounds like PtSe 2 , band-structure calculations predict NiTe 2 to display a tilted Dirac node very close to its Fermi level that is located along the Γ to A high-symmetry direction within its first Brillouin zone. The angular dependence of the dHvA frequencies is found to be in agreement with the first-principles calculations when the electronic bands are slightly shifted with respect to the Fermi level (ε F ), and therefore provide support for the existence of a Dirac type-II node in NiTe 2 . Nevertheless, we observed mild disagreements between experimental observations and density functional theory (DFT) calculations as, for example, nearly isotropic and light experimental effective masses. This indicates that the dispersion of the bands is not well captured by DFT. Despite the coexistence of Dirac-like fermions with topologically trivial carriers, samples of the highest quality display an anomalous and large either linear or sublinear magnetoresistivity. Finally, this suggests that Lorentz invariance breaking Dirac-like quasiparticles dominate the carrier transport in this compound.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Topological Green’s Function Zeros in an Exactly Solved Model and Beyond

The interplay of topological electronic band structures and strong interparticle interactions provides a promising path towards the constructive design of robust, long-range entangled many-body systems. As a prototype for such systems, we here study an exactly integrable, local model for a fractionalized topological insulator. Using a controlled perturbation theory about this limit, we demonstrate the existence of topological bands of zeros in the exact fermionic Green’s function and show that in this model they do affect the topological invariant of the system, but not the quantized transport response. Close to (but prior to) the Higgs transition signaling the breakdown of fractionalization, the topological bands of zeros acquire a finite “lifetime.” We also discuss the appearance of edge states and edge zeros at real space domain walls separating different phases of the system. This model provides a fertile ground for controlled studies of the phenomenology of Green’s function zeros and the underlying exactly solvable lattice gauge theory illustrates the synergetic cross pollination between solid-state theory, high-energy physics, and quantum information science.

Bollmann, Steffen↗

Controlled Sculpture of Black Phosphorus Nanoribbons

Black phosphorus (BP) is a highly anisotropic allotrope of phosphorus with high promise for fast functional electronics and optoelectronics. We demonstrate that high-resolution and controlled structural modification of few-layer BP along arbitrary crystal direction can be achieved with nanometer-scale precision on a few-minute timescales leading to the formation of sub-nm wide armchair and zigzag BP nanoribbons. The nanoribbons are assembled, along with nanopores and nanogaps, using a combination of mechanical-liquid exfoliation and in situ transmission electron microscope (TEM) and scanning TEM nanosculpting. Here we report time-dependent structural properties of the one-dimensional systems under electron irradiation and probe their oxidation properties with electron energy-loss spectroscopy (EELS). Finally, we demonstrate the use of STEM to controllably narrow and thin the nanoribbons until they break into nanogaps. The observations are rationalized using density functional theory for transition state calculations and electronic band-structure evolution for the various stages of the narrowing procedure. In particular, we predict that the sub- and few-nm wide BP nanoribbons realized experimentally possess clear one-dimensional quantum confinement, even when the systems are made up of a few layers. We find the demonstration of this procedure is key for the development of BP-based electronic, optoelectronic, thermoelectric, and other applications in reduced dimensions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Abnormal electronic transition variations of lanthanum-modified lead zironate stannate titanate ceramics near morphotropic phase boundary: A spectroscopic evidence

The structure-related optical response of (Pb{sub 1-1.5x}La{sub x})(Zr{sub 0.42}Sn{sub 0.40}Ti{sub 0.18})O{sub 3} (100x/42/40/18) ceramics with different compositions has been investigated. Based on x-ray diffraction, the phase transition from rhombohedral to tetragonal structure is revealed between compositions of x = 2.6% and 2.8% near morphotropic phase boundary (MPB). Correspondingly, abnormal spectral response in the photon energy from 1.4 to 6.1 eV is observed near MPB. Furthermore, the blue shift of the two critical points related parameters, which is obtained from fitting the reflectance spectra, indicates that the variation of electronic band structure near MPB is responsible for the anomalous behavior.

36 MATERIALS SCIENCE↗

Valence states and electronic structures of Co and Mn substituted spin gapless semiconductor PbPdO{sub 2}

Electronic structures of Pb(Pd{sub 0.9}T{sub 0.1})O{sub 2} (T = Mn, Co) spin gapless semiconductors have been investigated by employing soft X-ray absorption spectroscopy (XAS) and photoemission spectroscopy (PES). The valence states of Co and Mn ions are found to be mixed-valent (∼2.7) and tetravalent, respectively. The measured valence-band PES and O 1s XAS spectra show that both PbPdO{sub 2} and PbPd{sub 0.9}Co{sub 0.1}O{sub 2} are small-gap semiconductors. This finding is supported by the calculated band structures, obtained in the density functional theory with the modified Becke-Johnson potential (mBJ) scheme. This work also shows evidence for the existence of the phase separation in Mn-substituted PbPd{sub 0.9}Mn{sub 0.1}O{sub 2}.

36 MATERIALS SCIENCE↗

Study of structural and electronic properties of ScN and ScAs in rocksalt and zincblende structure: A DFT approach

In this paper, we have studied the structural and electronic properties of ScN and ScAs in zincblende (ZB) and rocksalt (RS) phases. We have employed the full potential linearized augmented plane wave (FP-APW) method within the density functional theory (DFT). Generalized gradient approximation (GGA), due to Perdew-Burke-Ernzerhof (PBE) has been used to estimate the exchange-correlation functional. Our band structure results for ScN shows the metallic nature, whereas ScAs shows the semiconducting behavior. The obtained results are in excellent agreement with earlier reported data.

36 MATERIALS SCIENCE↗

First-principles study of crystal and electronic structure of rare-earth cobaltites

Using density functional theory plus self-consistent Hubbard U (DFT + U{sub sc}) calculations, we have investigated the structural and electronic properties of the rare-earth cobaltites RCoO{sub 3} (R = Pr – Lu). Our calculations show the evolution of crystal and electronic structure of the insulating low-spin RCoO{sub 3} with increasing rare-earth atomic number (decreasing ionic radius), including the invariance of the Co-O bond distance (d{sub Co–O}), the decrease of the Co-O-Co bond angle (Θ), and the increase of the crystal field splitting (Δ{sub CF}) and band gap energy (E{sub g}). Agreement with experiment for the latter improves considerably with the use of DFT + U{sub sc} and all trends are in good agreement with the experimental data. These trends enable a direct test of prior rationalizations of the trend in spin-gap associated with the spin crossover in this series, which is found to expose significant issues with simple band based arguments. We also examine the effect of placing the rare-earth f-electrons in the core region of the pseudopotential. The effect on lattice parameters and band structure is found to be small, but distinct for the special case of PrCoO{sub 3} where some f-states populate the middle of the gap, consistent with the recent reports of unique behavior in Pr-containing cobaltites. Overall, this study establishes a foundation for future predictive studies of thermally induced spin excitations in rare-earth cobaltites and similar systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Two-dimensional Dirac semimetal based on the alkaline earth metal CaP 3

Using an evolutionary algorithm in combination with first-principles density-functional theory calculations, we identify a two-dimensional (2D) CaP 3 monolayer as a new Dirac semimetal due to inversion and nonsymmorphic spatial symmetries of the structure. This new topological material, composed of light elements, exhibits high structural stability (higher than the phase known in the literature), which is confirmed by thermodynamic and kinetic stability analysis. Moreover, it satisfies the electron filling criteria, so that its Dirac state is located near the Fermi level. The existence of the Dirac state predicted by the theoretical symmetry analysis is also confirmed by first-principles electronic band structure calculations. We find that the energy position of the Dirac state can be tuned by strain, while the Dirac state is unstable against an external electric field since it breaks the spatial inversion symmetry. In conclusion, our findings should be instrumental in the development of 2D Dirac fermions based on light elements for their application in nanoelectronic devices and topological electronics.

2-dimensional systems↗

Multifunctional Cu 2 TSiS 4 (T = Mn and Fe): Polar Semiconducting Antiferromagnets with Nonlinear Optical Properties

In this work, Cu 2 TSiS 4 (T = Mn and Fe) polycrystalline and single-crystal materials were prepared with high-temperature solid-state and chemical vapor transport methods, respectively. The polar crystal structure (space group Pmn2 1 ) consists of chains of corner-sharing and distorted CuS 4 , Mn/FeS 4 , and SiS 4 tetrahedra, which is confirmed by Rietveld refinement using neutron powder diffraction data, X-ray single-crystal refinement, electron diffraction, energy-dispersive X-ray spectroscopy, and second harmonic generation (SHG) techniques. Magnetic measurements indicate that both compounds order antiferromagnetically at 8 and 14 K, respectively, which is supported by the temperature-dependent (100–2 K) neutron powder diffraction data. Additional magnetic reflections observed at 2 K can be modeled by magnetic propagation vectors k = (1/2,0,1/2) and k = (1/2,1/2,1/2) for Cu 2 MnSiS 4 and Cu 2 FeSiS 4 , respectively. The refined antiferromagnetic structure reveals that the Mn/Fe spins are canted away from the ac plane by about 14°, with the total magnetic moments of Mn and Fe being 4.1(1) and 2.9(1) μ B , respectively. Both compounds exhibit an SHG response with relatively modest second-order nonlinear susceptibilities. Density functional theory calculations are used to describe the electronic band structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗