Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “2G”

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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Temperature dependent Raman spectroscopy of chemically derived few layer MoS{sub 2} and WS{sub 2} nanosheets

We have systematically investigated the temperature dependent Raman spectroscopy behavior of a few layered MoS{sub 2} and WS{sub 2} nanosheets synthesized using simple hydrothermal method. Our result reveals A{sub 1g} and E{sup 1}{sub 2g} modes soften as temperature increases from 77 K to 623 K. This behavior can be explained in terms of a double resonance process which is active in single- and few layer thick nanosheets. The frequency shifts and peak broadening can provide unambiguous, nondestructive, and accurate information of a few layered MoS{sub 2} and WS{sub 2}. This mechanism can also be applicable in characterizing the structural, optical, electronic, and vibrational properties of other emerging layered materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

The 2ν{sub 3} Raman overtone of sulfur hexafluoride: Absolute spectra, pressure effects, and polarizability properties

Of the six normal vibrations of SF{sub 6}, ν{sub 3} has a key role in the mechanisms of radiative forcing. This vibration, though inactive in Raman, shows up through the transition 2ν{sub 3} allowing for a complementary view on the asymmetric stretch of the molecule. Here, we look back into this topic, which has already caught some interest in the past but with some points been left out. We make a systematic incoherent-light-scattering analysis of the overtone with the use of different gas pressures and polarization orientations for the incident beam. Absolute-scale isotropic and anisotropic spectra are reported along with natural and pressure-induced widths and shifts, and other spectral features such as the peaks corresponding to the (experimentally indistinguishable) interfering channels E{sub g} and F{sub 2g} hitherto seen solely as two-photon IR-absorption features. We make the first-ever prediction of the SF{sub 6} polarizability second derivative with respect to the ν{sub 3}-mode coordinate and we develop a heuristic argument to explain why the superposition of the three degenerate stretching motions that are related to the ν{sub 3} mode cannot but generate a polarized Raman band.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Phonon and magnon scattering of Bi{sub 2}Fe{sub 4}O{sub 9} ceramic

We report the phonon structure of Bi{sub 2}Fe{sub 4}O{sub 9} ceramics as synthesized by solid-state reaction route. Rietveld refined X-ray diffraction patterns confirmed the formation of single-phase perovskite structure and all the peaks of Bi{sub 2}Fe{sub 4}O{sub 9} perfectly indexed to the orthorhombic (space group Pbam). Raman scattering measurements identifies 12A{sub g}+1B{sub 2g}+1B{sub 3g} Raman active optical phonon modes. Apart from phonon scattering, mode at 470 cm{sup −1} is observed which is due to magnon scattering. The P-E loop infers paraelectric nature of Bi{sub 2}Fe{sub 4}O{sub 9}.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Anomalous temperature dependence in valence band spectra: A resonant photoemission study of layered perovskite Sr{sub 2}CoO{sub 4}

Valence band spectra (VBS) and its modification across Curie temperature (T{sub C}) of Sr{sub 2}CoO{sub 4} thin film are studied using resonant photoemission spectroscopy. It is found that VBS mainly consists of hybridized states of Co-3d t{sub 2g}e{sub g} and O-2p; however, Co-3d e{sub g} states show its prominence only in the ferromagnetic temperature regime. Below T{sub C}, spectral weight transfer takes place anomalously from high binding energy (B.E.) region to low B.E. region, signifying the enhanced intermediate or low spin state Co{sup 4+} ions. It is suggested that spin-lattice coupling and many-body effects in Sr{sub 2}CoO{sub 4} derived from the strong electron correlations lead to such temperature dependence of VBS.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

On the bonding nature of electron states for the Fe-Mo double perovskite

The electronic transport as well as the effect of an external magnetic field has been investigated on manganese-based materials, spinels and perovskites. Potential applications of double perovskites go from magnetic sensors to electrodes in solid-oxide fuel cells; besides the practical interests, it is known that small changes in composition modify radically the physical properties of double perovskites. We have studied the Sr{sub 2}FeMoO{sub 6} double perovskite compound (SFMO) using first-principles density functional theory. The calculations were done within the generalized gradient approximation (GGA) scheme with the Perdew-Burke-Ernzerhof (PBE) functional. We have made a detailed analysis of each electronic state and the charge density maps around the Fermi level. For the electronic properties of SFMO it was used a primitive cell, for which we found the characteristic half-metallic behavior density of states composed by e{sub g} and t{sub 2g} electrons from Fe and Mo atoms. Those peaks were tagged as bonding or antibonding around the Fermi level at both, valence and conduction bands.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

The electronic and magnetic properties of La{sub 0.85}Zr{sub 0.15}MnO{sub 3} deposited on SrTiO{sub 3} and MgO substrates

The electronic and magnetic properties of tetravalent-ion-doped La{sub 0.85}Zr{sub 0.15}MnO{sub 3} (LZMO) thin films that were epitaxially grown on SrTiO{sub 3} (STO) and MgO substrates were studied using temperature-dependent x-ray diffraction (XRD), x-ray absorption near-edge structure, x-ray linear dichroism, and x-ray magnetic circular dichroism at the Mn L{sub 3,2}- and K-edge. XRD studies reveal that the LZMO thin films have compressive and tensile strains (along the c-axis) on the STO and MgO substrates, respectively. As the temperature is reduced from room temperature to below magnetic transition temperature, the preferentially occupied Mn majority-spin e{sub g} orbital changes from the in-plane d{sub x}{sup 2}{sub -y}{sup 2} to the out-of-plane d{sub 3z}{sup 2}{sub -r}{sup 2} orbital for LZMO/STO, and vice versa for LZMO/MgO. Experimental results suggest that the new hopping path that is mediated by the Mn{sup 2+} ions triggers a stronger d{sub 3z}{sup 2}{sub -r}{sup 2} orbital ordering of Mn{sup 3+} ions and enhances the ferromagnetic coupling between the Mn spin moments of t{sub 2g} electrons in LZMO/STO, whereas the strong tensile strain stabilizes the d{sub x}{sup 2}{sub -y}{sup 2} orbital by inducing lattice distortions of the MnO{sub 6} octahedra in LZMO/MgO.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Intense femtosecond photoexcitation of bulk and monolayer MoS{sub 2}

The effect of femtosecond laser irradiation on bulk and single-layer MoS{sub 2} on silicon oxide is studied. Optical, field emission scanning electron microscopy and Raman microscopy were used to quantify the damage. The intensity of A{sub 1g} and E{sub 2g}{sup 1} vibrational modes was recorded as a function of the number of irradiation pulses. The observed behavior was attributed to laser-induced bond breaking and subsequent atoms removal due to electronic excitations. The single-pulse optical damage threshold was determined for the monolayer and bulk under 800 nm and 1030 nm pulsed laser irradiation, and the role of two-photon versus one photon absorption effects is discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Spectroscopic characterization of some Cu(II) complexes

3-hydroxy-4-methoxy benzaldehyde semicarbazone (HMBS) is a biologically active compound which has several potential donor sites. This compound has been used for complexation with Cu(II) ions to synthesize complexes of general formula [Cu(HMBS){sub 2}X{sub 2}] where X is Cl{sup −}, NO{sub 3}{sup −} and CH{sub 3}COO{sup −}. Cu(II) is a d{sup 9} system for which {sup 2}D term is generated. Under O{sub h} symmetry, this term splits into {sup 2}E{sub g} and {sup 2}T{sub 2g}. the ground term {sup 2}Eg is doubly degenerate and hence suffers strong Jahn-Teller effect and accordingly the further splitting of terms occur to lower the symmetry from perfect O{sub h}. Here, the ligand occupies four planar positions while the two axial positions have been varied by using different ions like Cl{sup −}, NO{sub 3}{sup −} and CH{sub 3}COO{sup −}. These variations on the axial positions also add to the distortion in O{sub h} symmetry. Under strong distortion, the electronic spectral band splits into multiplets exhibiting tetragonal distortion in complexes. The extent of distortion has been derived by the derivation of the two radial parameters D{sub s} and D{sub t} from electronic spectral bands. The ESR spectra of complexes reveal the real position of the only unpaired electron of the d{sup 9} system in complexes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Effect of spin configurations on first-principles-calculated structure and magneto-electric properties of BiFeO{sub 3}

Here we use density functional theory calculations to study the impact of various spin configurations of magnetic ions on structure and properties of BiFeO{sub 3} (BFO). Low-spin and intermediate-spin electronic configurations of Fe in tetragonal BFO impact on the c/a ratio according to the way the t{sub 2g}/e{sub g} orbitals are filled. Such metastable structures could enhance the magnetization in BFO and couple the ferroelectric and magnetic degrees of freedom in novel ways.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Intervalence charge transfer luminescence: The anomalous luminescence of cerium-doped Cs{sub 2}LiLuCl{sub 6} elpasolite

The existence of intervalence charge transfer (IVCT) luminescence is reported. It is shown that the so called anomalous luminescence of Ce-doped elpasolite Cs{sub 2}LiLuCl{sub 6}, which is characterized mainly by a very large Stokes shift and a very large band width, corresponds to an IVCT emission that takes place in Ce{sup 3+}–Ce{sup 4+} pairs, from the 5de{sub g} orbital of Ce{sup 3+} to 4f orbitals of Ce{sup 4+}. Its Stokes shift is the sum of the large reorganization energies of the Ce{sup 4+} and Ce{sup 3+} centers formed after the fixed-nuclei electron transfer and it is equal to the energy of the IVCT absorption commonly found in mixed-valence compounds, which is predicted to exist in this material and to be slightly larger than 10 000 cm{sup −1}. The large band width is the consequence of the large offset between the minima of the Ce{sup 3+}–Ce{sup 4+} and Ce{sup 4+}–Ce{sup 3+} pairs along the electron transfer reaction coordinate. This offset is approximately 2√(3) times the difference of Ce–Cl equilibrium distances in the Ce{sup 3+} and Ce{sup 4+} centers. It is shown that the energies of the peaks and the widths of IVCT absorption and emission bands can be calculated ab initio with reasonable accuracy from diabatic energy surfaces of the ground and excited states and that these can be obtained, in turn, from independent calculations on the donor and acceptor active centers. We obtained the energies of the Ce{sup 3+} and Ce{sup 4+} active centers of Ce-doped Cs{sub 2}LiLuCl{sub 6} by means of state-of-the-art wave-function-theory spin-orbit coupling relativistic calculations on the donor cluster (CeCl{sub 6}Li{sub 6}Cs{sub 8}){sup 11+} and the acceptor cluster (CeCl{sub 6}Li{sub 6}Cs{sub 8}){sup 12+} embedded in a quantum mechanical embedding potential of the host. The calculations provide interpretations of unexplained experimental observations as due to higher energy IVCT absorptions, and allow to reinterpret others. The existence of another IVCT emission of lower energy, at around 14 000-16 000 cm{sup −1} less than the 5dt{sub 2g} emission, is also predicted.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Observation of high-spin mixed oxidation state of cobalt in ceramic Co{sub 3}TeO{sub 6}

We report coexistence of high spin Co{sup 3+} and Co{sup 2+} in ceramic Co{sub 3}TeO{sub 6} using X-ray Absorption Near Edge Structure (XANES), DC magnetization, and first principles ab-initio calculations. The main absorption line of cobalt Co K-edge XANES spectra, along with a linear combination fit, led us to estimate relative concentration of Co{sup 2+} and Co{sup 3+}as 60:40. The pre edge feature of XANES spectrum shows crystal field splitting of ∼1.26 eV between e{sub g} and t{sub 2g} states, suggesting a mixture of high spin states of both Co{sup 2+} and Co{sup 3+}. Temperature dependent high field DC magnetization measurements reveal dominant antiferromagnetic order with two Neel temperatures (T{sub N1} ∼ 29 K and T{sub N2} ∼ 18 K), consistent with single crystal study. A larger effective magnetic moment is observed in comparison to that reported for single crystal (which contains only Co{sup 2+}), supports our inference that Co{sup 3+} exists in high spin state. Furthermore, we show that both Co{sup 2+} and Co{sup 3+} being in high spin states constitute a favorable ground state through first principles ab-initio calculations, where Rietveld refined synchrotron X-ray diffraction data are used as input.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Electronic excitations and structure of Li{sub 2}IrO{sub 3} thin films grown on ZrO{sub 2}:Y (001) substrates

Thin films are a prerequisite for application of the emergent exotic ground states in iridates that result from the interplay of strong spin-orbit coupling and electronic correlations. We report on pulsed laser deposition of Li{sub 2}IrO{sub 3} films on ZrO{sub 2}:Y (001) single crystalline substrates. X-ray diffraction confirms preferential (001) and (10-1) out-of-plane crystalline orientations with well defined in-plane orientation. Resistivity between 35 and 300 K is dominated by a three-dimensional variable range hopping mechanism. The dielectric function is determined by means of spectroscopic ellipsometry and, complemented by Fourier transform infrared transmission spectroscopy, reveals a small optical gap of ≈300 meV, a splitting of the 5d-t{sub 2g} manifold, and several in-gap excitations attributed to phonons and possibly magnons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Electronic structure of (Ca{sub 0.85}La{sub 0.15})FeAs{sub 2}

We report a comprehensive study of orbital character and tridimensional nature of the electronic structure of (Ca{sub 0.85}La{sub 0.15})FeAs{sub 2} from recently discovered “112” family of Iron-based superconductors (IBS), with angle-resolved photoemission spectroscopy. We observed that the band structure is similar to that of “122” family, namely, there are three hole-like bands at the Brillouin zone (BZ) center and two electron-like bands at the BZ corner. The bands near the Fermi level (E{sub F}) are mainly derived from the Fe t{sub 2g} orbitals. On the basis of our present and earlier studies, we classify IBS into the three types according to their crystal structures. We show that although the bands near E{sub F} mainly originate from Fe 3d electrons, they are significantly modified by the interaction between the superconducting slabs and the intermediate atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Perovskite LaRhO{sub 3} as a p-type active layer in oxide photovoltaics

Perovskite-type transition-metal oxides have a wide variety of physical properties and triggered intensive research on functional devices in the form of heteroepitaxial junctions. However, there is a missing component that is a p-type conventional band semiconductor. LaRhO{sub 3} (LRO) is one of very few promising candidates having its bandgap between filled t{sub 2g} and empty e{sub g} of Rh in low-spin state, but there has been no report on the synthesis of large-size single crystals or thin films. Here, we report on the junction properties of single-crystalline thin films of LRO grown on (110) oriented Nb-doped SrTiO{sub 3} substrates. The external quantum efficiency of the photo-electron conversion exceeds 1% in the visible-light region due to the wide depletion layer and long diffusion length of minority carriers in LRO. Clear indication of p-type band semiconducting character in a perovskite oxide of LRO will pave a way to explore oxide electronics of perovskite heterostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Electrical and photovoltaic characteristics of MoS{sub 2}/Si p-n junctions

Bulk-like molybdenum disulfide (MoS{sub 2}) thin films were deposited on the surface of p-type Si substrates using dc magnetron sputtering technique and MoS{sub 2}/Si p-n junctions were formed. The vibrating modes of E{sup 1}{sub 2g} and A{sub 1g} were observed from the Raman spectrum of the MoS{sub 2} films. The current density versus voltage (J-V) characteristics of the junction were investigated. A typical J-V rectifying effect with a turn-on voltage of 0.2 V was shown. In different voltage range, the electrical transporting of the junction was dominated by diffusion current and recombination current, respectively. Under the light illumination of 15 mW cm{sup −2}, the p-n junction exhibited obvious photovoltaic characteristics with a short-circuit current density of 3.2 mA cm{sup −2} and open-circuit voltage of 0.14 V. The fill factor and energy conversion efficiency were 42.4% and 1.3%, respectively. According to the determination of the Fermi-energy level (∼4.65 eV) and energy-band gap (∼1.45 eV) of the MoS{sub 2} films by capacitance-voltage curve and ultraviolet-visible transmission spectra, the mechanisms of the electrical and photovoltaic characteristics were discussed in terms of the energy-band structure of the MoS{sub 2}/Si p-n junctions. The results hold the promise for the integration of MoS{sub 2} thin films with commercially available Si-based electronics in high-efficient photovoltaic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Photoelectron spectroscopy of B{sub 4}O{sub 4}{sup −}: Dual 3c-4e π hyperbonds and rhombic 4c-4e o-bond in boron oxide clusters

Gas-phase anion photoelectron spectroscopy (PES) is combined with global structural searches and electronic structure calculations at the hybrid Becke 3-parameter exchange functional and Lee-Yang-Parr correlation functional (B3LYP) and single-point coupled-cluster with single, double, and perturbative triple excitations (CCSD(T)) levels to probe the structural and electronic properties and chemical bonding of the B{sub 4}O{sub 4}{sup 0/−} clusters. The measured PES spectra of B{sub 4}O{sub 4}{sup −} exhibit a major band with the adiabatic and vertical detachment energies (ADE and VDE) of 2.64 ± 0.10 and 2.81 ± 0.10 eV, respectively, as well as a weak peak with the ADE and VDE of 1.42 ± 0.08 and 1.48 ± 0.08 eV. The former band proves to correspond to the Y-shaped global minimum of C{sub s} B{sub 4}O{sub 4}{sup −} ({sup 2}A″), with the calculated ADE/VDE of 2.57/2.84 eV at the CCSD(T) level, whereas the weak band is associated with the second lowest-energy, rhombic isomer of D{sub 2h} B{sub 4}O{sub 4}{sup −} ({sup 2}B{sub 2g}) with the predicted ADE/VDE of 1.43/1.49 eV. Both anion structures are planar, featuring a B atom or a B{sub 2}O{sub 2} core bonded with terminal BO and/or BO{sub 2} groups. The same Y-shaped and rhombic structures are also located for the B{sub 4}O{sub 4} neutral cluster, albeit with a reversed energy order. Bonding analyses reveal dual three-center four-electron (3c-4e) π hyperbonds in the Y-shaped B{sub 4}O{sub 4}{sup 0/−} clusters and a four-center four-electron (4c-4e) π bond, that is, the so-called o-bond in the rhombic B{sub 4}O{sub 4}{sup 0/−} clusters. This work is the first experimental study on a molecular system with an o-bond.

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

Rhombohedral magnetostriction in dilute iron (Co) alloys

Iron is a well-utilized material in structural and magnetic applications. This does not mean, however, that it is well understood, especially in the field of magnetostriction. In particular, the rhombohedral magnetostriction of iron, λ{sub 111}, is anomalous in two respects: it is negative in sign, in disagreement with the prediction of first principles theory, and its magnitude decreases with increasing temperature much too rapidly to be explained by a power law dependence on magnetization. These behaviors could arise from the location of the Fermi level, which leaves a small region of the majority 3d t{sub 2g} states unfilled, possibly favoring small internal displacements that split these states. If this view is correct, adding small amounts of Co to Fe fills some of these states, and the value of λ{sub 111} should increase toward a positive value, as predicted for perfect bcc Fe. We have measured the magnetostriction coefficients (λ{sub 111} and λ{sub 100}) of pure Fe, Fe{sub 97}Co{sub 3}, and Fe{sub 94}Co{sub 6} single crystals from 77 K to 450 K. Resonant ultrasound spectroscopy has been used to check for anomalies in the associated elastic constants, c{sub 44} and c′. The additional electrons provided by the cobalt atoms indeed produced positive contributions to both magnetostriction constants, λ{sub 111} and λ{sub 100}, exhibiting an increase of 2.8 × 10{sup −6} per at. % Co for λ{sub 111} and 3.8 × 10{sup −6} per at. % Co for λ{sub 100}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Fourfold symmetric planar Hall effect in epitaxial La{sub 1−x}Sr{sub x}CoO{sub 3} thin films

The effect of Sr concentration on the planar Hall effect (PHE) in epitaxial magnetic phase separated La{sub 1−x}Sr{sub x}CoO{sub 3} (0.07 ≤ x ≤ 0.60) thin films was studied systematically. It was found that crystalline anisotropy and spin-orbital coupling are the main contributions to the unexpected fourfold symmetric PHE. The uniaxial anisotropy field was given by H{sub uni} = 70 Oe and cubic anisotropic field H{sub cub} = 143 Oe, respectively. The magnetic anisotropy was weakened by Sr doping, which corresponds with the disappearance of the fourfold symmetry in PHE with the increasing Sr concentration. The first principle calculations proved that the contribution of Co-d orbitals to the magnetic anisotropy strongly depends on the Sr concentration. e{sub g}−d{sub x{sup 2}−y{sup 2}} and e{sub g}−d{sub 3z{sup 2}−r{sup 2}} orbitals play a dominant role in the magnetic anisotropy of the samples with x = 0.125, 0.25, while the t{sub 2g}−d{sub xy}, d{sub yz}, d{sub xz} orbitals contribute mainly to the magnetic anisotropy of the samples with x = 0.375, 0.5, 0.625.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗