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At least 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Structural, elastic, electronic and phonon properties of SnX{sub 2}O{sub 4} (X=Mg, Zn, Cd) spinel from density functional theory

First-principle calculations of structural, electronic, elastic and phonon properties of SnMg{sub 2}O{sub 4}, SnZn{sub 2}O{sub 4} and SnCd{sub 2}O{sub 4} compounds are presented, using the pseudo-potential plane waves approach based on density functional theory (DFT) within the generalized gradient approximation (GGA). The computed ground state structural parameters, i.e. lattice constants, internal free parameter and bulk modulus are in good agreement with the available theoretical results. Our calculated elastic constants are indicative of stability of SnX{sub 2}O{sub 4} (X=Mg, Zn, Cd) compounds in the spinel structure. The partial density of states (PDOS) of these compounds is in good agreement with the earlier ab-initio calculations. The phonon dispersion relations were calculated using the direct method. Phonon dispersion results indicate that SnZn{sub 2}O{sub 4} is dynamically stable, while SnMg{sub 2}O{sub 4} and SnCd{sub 2}O{sub 4} are unstable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Enhanced thermal radiation in terahertz and far-infrared regime by hot phonon excitation in a field effect transistor

We demonstrate the hot phonon effect on thermal radiation in the terahertz and far-infrared regime. A pseudomorphic high electron mobility transistor is used for efficiently exciting hot phonons. Boosting the hot phonon population can enhance the efficiency of thermal radiation. The transistor can yield at least a radiation power of 13 μW and a power conversion efficiency higher than a resistor by more than 20%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Griffiths phase, spin-phonon coupling, and exchange bias effect in double perovskite Pr{sub 2}CoMnO{sub 6}

The ceramic Pr{sub 2}CoMnO{sub 6} of double perovskite structure is prepared by a solid-state reaction and the magnetic properties, phonon behaviors are studied in detail. Two ferromagnetic transitions at T{sub C1} ∼ 172 K and T{sub C2} ∼ 140 K are observed in the temperature-dependent magnetization curves, respectively. Furthermore, a detail analysis on the magnetic susceptibility reveals that a short-range ferromagnetic clustered state exists above T{sub C1}, which can be well described as the Griffiths phase with a well-defined Griffiths temperature T{sub G} ∼ 210 K. The presence of the B-site antisite defects is considered to contribute to the observed Griffiths singularity. Temperature-dependent Raman scattering experiment reveals an obvious softening of the phonon mode involving stretching vibrations of the (Co/Mn)O{sub 6} octahedra in FM temperature regions, indicating a close correlation between magnetism and lattice in Pr{sub 2}CoMnO{sub 6}. On the other hand, it is found that the phonon softening extends up to T{sub G}, which further confirms the preformation of the short-range ferromagnetic clusters up to T{sub G}. Moreover, the field-cooling magnetic hysteresis loop reveals that exchange bias phenomena is present, which is supposed to origin from the exchange coupling between Co/Mn ordered ferromagnetic phases with antiferromagnetic antiphase boundaries caused by the partially Co/Mn antisite disorders. These findings give a systematic understanding on the magnetic interaction in Pr{sub 2}CoMnO{sub 6} which is closely related to the lattice and atomic distribution, and add special interest for application of this material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Acoustic superfocusing by solid phononic crystals

We propose a solid phononic crystal lens capable of acoustic superfocusing beyond the diffraction limit. The unit cell of the crystal is formed by four rigid cylinders in a hosting material with a cavity arranged in the center. Theoretical studies reveal that the solid lens produces both negative refraction to focus propagating waves and surface states to amplify evanescent waves. Numerical analyses of the superfocusing effect of the considered solid phononic lens are presented with a separated source excitation to the lens. In this case, acoustic superfocusing beyond the diffraction limit is evidenced. Compared to the fluid phononic lenses, the solid lens is more suitable for ultrasonic imaging applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A first principle study for the comparison of phonon dispersion of armchair carbon and silicon nanotubes

Using first principles density functional theoretical calculations, the present paper reports a systematic study of phonon dispersion curves in pristine carbon (CNT) and silicon nanotubes (SiNT) having chirality (6,6) in the armchair configuration. Some of the phonon modes are found to have negative frequencies which leads to instability of the systems under study. The number of phonon branches has been found to be thrice as much as the number of atoms. The frequency of the higher optical bands varies from 1690 to 1957 cm{sup −1} for CNT(6,6) while it is 596 to 658 cm{sup −1} for SiNT.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Lattice parameters and Raman-active phonon modes of β-(Al{sub x}Ga{sub 1−x}){sub 2}O{sub 3}

We present X-ray diffraction and Raman spectroscopy investigations of a (100)-oriented (Al{sub x}Ga{sub 1–x}){sub 2}O{sub 3} thin film on MgO (100) and bulk-like ceramics in dependence on their composition. The thin film grown by pulsed laser deposition has a continuous lateral composition spread allowing to determine precisely the dependence of the phonon mode properties and lattice parameters on the chemical composition. For x < 0.4, we observe the single-phase β-modification. Its lattice parameters and phonon energies depend linearly on the composition. We determined the slopes of these dependencies for the individual lattice parameters and for nine Raman lines, respectively. While the lattice parameters of the ceramics follow Vegard's rule, deviations are observed for the thin film. This deviation has only a small effect on the phonon energies, which show a reasonably good agreement between thin film and ceramics.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Evidence for phase transitions and pseudospin phonon coupling in K{sub 0.9}(NH{sub 4}){sub 0.1}H{sub 2}AsO{sub 4}

This work reports a detailed temperature dependent Raman study on the mixed crystals of K{sub 0.9}(NH{sub 4}){sub 0.1}H{sub 2}AsO{sub 4} (KADA) from 5K to 300K in the spectral range of 60-1200cm{sup −1}, covering tetragonal to orthorhombic structural phase transition accompanied by paraelectric to ferroelectric transition at T{sub c}{sup *} ∼ 60K. Multiple phase transitions below transition temperature (T{sub c}{sup *} ∼ 60K) are marked by the appearance of new modes, splitting of existing ones as well as anomalies in the self-energy parameters (i.e. mode frequencies and damping coefficient) of the phonon modes. Temperature independent behaviour of damping coefficient and abrupt jump in the mode frequency of some of the internal vibrations of AsO{sub 4} tetrahedra as well as external vibrations clearly signal long range ferroelectric ordering and proton ordering below T{sub c}{sup *}. In addition, we observed that temperature dependence of many prominent phonon modes diverges significantly from their normal anharmonic behaviour below T{sub c}{sup *} suggesting potential coupling between pseudospins and phonons.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Spin-phonon coupling in scandium doped gallium ferrite

We embarked on a study of Scandium (Sc) doped (onto Ga site) gallium ferrite (GaFeO{sub 3}) and found remarkable magnetic properties. In both doped as well as parent compounds, there were three types of Fe{sup 3+} ions (depending on the symmetry) with the structure conforming to space group Pna2{sub 1} (Sp. Grp. No. 33) below room temperature down to 5 K. We also found that all Fe{sup 3+} ions occupy octahedral sites, and carry high spin moment. For the higher Sc substituted sample (Ga{sub 1−x}Sc{sub x}FeO{sub 3}: x = 0.3), a canted magnetic ordered state is found. Spin-phonon coupling below Néel temperature was observed in doped compounds. Our results indicated that Sc doping in octahedral site modifies spin-phonon interactions of the parent compound. The spin-phonon coupling strength was estimated for the first time in these Sc substituted compounds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Femtosecond laser-induced crystallization of amorphous N-doped Ge{sub 8}Sb{sub 92} films and in situ characterization by coherent phonon spectroscopy

Femtosecond laser-irradiation-induced phase change of amorphous N-doped Ge{sub 8}Sb{sub 92} films is in situ studied by coherent phonon spectroscopy. We have observed that a new coherent optical phonon (COP) mode occurs as laser irradiation fluence reaches certain thresholds, indicating laser-induced phase changes. Additionally, this new phonon mode has also been verified in heat-annealing-crystallized N-doped Ge{sub 8}Sb{sub 92} films, confirming the emergence of laser-irradiation-induced crystallization. By measuring the pump fluence dependence of COP dynamics in laser-crystallized N-doped Ge{sub 8}Sb{sub 92} films, we found that the frequency and lifetime of COP decrease with the increasing of pump fluence, which suggests good crystallinity in laser-crystallized N-doped Ge{sub 8}Sb{sub 92} films. It has also been observed that the crystallization temperature of amorphous N-doped Ge{sub 8}Sb{sub 92} films increases with N-doping content. Our results indicate promising applications of N-doped Ge{sub 8}Sb{sub 92} films in optical phase-change memory devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Dexterous acoustic trapping and patterning of particles assisted by phononic crystal plate

In this letter, we present experimental demonstration of multi-particles trapping and patterning by the artificially engineered acoustic field of phononic crystal plate. Polystyrene particles are precisely trapped and patterned in two dimensional arrays, for example, the square, triangular, or quasi-periodic arrays, depending on the structures of the phononic crystal plates with varying sub-wavelength holes array. Analysis shows that the enhanced acoustic radiation force, induced by the resonant transmission field highly localized near the sub-wavelength apertures, accounts for the particles self-organizing. It can be envisaged that this kind of simple design of phononic crystal plates would pave an alternative route for self-assembly of particles and may be utilized in the lab-on-a-chip devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Acoustic phonon dynamics in thin-films of the topological insulator Bi{sub 2}Se{sub 3}

Transient reflectivity traces measured for nanometer-sized films (6–40 nm) of the topological insulator Bi{sub 2}Se{sub 3} revealed GHz-range oscillations driven within the relaxation of hot carriers photoexcited with ultrashort (∼100 fs) laser pulses of 1.51 eV photon energy. These oscillations have been suggested to result from acoustic phonon dynamics, including coherent longitudinal acoustic phonons in the form of standing acoustic waves. An increase of oscillation frequency from ∼35 to ∼70 GHz with decreasing film thickness from 40 to 15 nm was attributed to the interplay between two different regimes employing traveling-acoustic-waves for films thicker than 40 nm and the film bulk acoustic wave resonator (FBAWR) modes for films thinner than 40 nm. The amplitude of oscillations decays rapidly for films below 15 nm thick when the indirect intersurface coupling in Bi{sub 2}Se{sub 3} films switches the FBAWR regime to that of the Lamb wave excitation. The frequency range of coherent longitudinal acoustic phonons is in good agreement with elastic properties of Bi{sub 2}Se{sub 3}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The effect of driven electron-phonon coupling on the electronic conductance of a polar nanowire

A semi-classical model is proposed to explore the effect of electron-phonon coupling on the coherent electronic transport of a polar chain which is confined between two rigid leads in the presence of an external electric field. To this end, we construct the model by means of Green's function technique within the nearest neighbor tight-binding and harmonic approximations. For a time-periodic electric field, the atomic displacements from the equilibrium positions are obtained precisely. The result is then used to compute the electronic transport properties of the chain within the Peierls-type model. The numerical results indicate that the conductance of the system shows interesting behavior in some special frequencies. For each special frequency, there is an electronic quasi-state in which the scattering of electrons by vibrating atoms reaches maximum. The system electronic conductance decreases dramatically at the strong electron-phonon couplings and low electron energies. In the presence of damping forces, the electron-phonon interaction has a less significant effect on the conductance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Thermoelectric transport coefficients in mono-layer MoS{sub 2} and WSe{sub 2}: Role of substrate, interface phonons, plasmon, and dynamic screening

The thermoelectric transport coefficients of electrons in two recently emerged transition metal di-chalcogenides (TMD), MoS{sub 2} and WSe{sub 2}, are calculated by solving Boltzmann transport equation using Rode's iterative technique in the diffusive transport regime and the coupled current (electrical and heat) equations. Scattering from remote phonons along with the hybridization of TMD plasmon with remote phonon modes and dynamic screening under linear polarization response are investigated in TMDs sitting on a dielectric environment. The transport coefficients are obtained for a varying range of temperature and doping density for three different types of substrates—SiO{sub 2}, Al{sub 2}O{sub 3}, and HfO{sub 2}. The Seebeck co-efficient for MoS{sub 2} and WSe{sub 2} is found to be higher than 3D semiconductors even with diffusive transport. The electronic thermal conductivity is found to be low, however, the thermoelectric figure of merit is limited by the high phonon thermal conductivity. It is found that judicious selection of a dielectric environment based on temperature of operation and carrier density is crucial to optimize the thermoelectric performance of TMD materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Real-time observation of coherent acoustic phonons generated by an acoustically mismatched optoacoustic transducer using x-ray diffraction

The spectrum of laser-generated acoustic phonons in indium antimonide coated with a thin nickel film has been studied using time-resolved x-ray diffraction. Strain pulses that can be considered to be built up from coherent phonons were generated in the nickel film by absorption of short laser pulses. Acoustic reflections at the Ni–InSb interface leads to interference that strongly modifies the resulting phonon spectrum. The study was performed with high momentum transfer resolution together with high time resolution. This was achieved by using a third-generation synchrotron radiation source that provided a high-brightness beam and an ultrafast x-ray streak camera to obtain a temporal resolution of 10 ps. We also carried out simulations, using commercial finite element software packages and on-line dynamic diffraction tools. Using these tools, it is possible to calculate the time-resolved x-ray reflectivity from these complicated strain shapes. The acoustic pulses have a peak strain amplitude close to 1%, and we investigated the possibility to use this device as an x-ray switch. At a bright source optimized for hard x-ray generation, the low reflectivity may be an acceptable trade-off to obtain a pulse duration that is more than an order of magnitude shorter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Ultra-wide acoustic band gaps in pillar-based phononic crystal strips

An original approach for designing a one dimensional phononic crystal strip with an ultra-wide band gap is presented. The strip consists of periodic pillars erected on a tailored beam, enabling the generation of a band gap that is due to both Bragg scattering and local resonances. The optimized combination of both effects results in the lowering and the widening of the main band gap, ultimately leading to a gap-to-midgap ratio of 138%. The design method used to improve the band gap width is based on the flattening of phononic bands and relies on the study of the modal energy distribution within the unit cell. The computed transmission through a finite number of periods corroborates the dispersion diagram. The strong attenuation, in excess of 150 dB for only five periods, highlights the interest of such ultra-wide band gap phononic crystal strips.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Thermal effects on the Raman phonon of few-layer phosphorene

Two-dimensional phosphorene is a promising channel material for next generation transistor applications due to its superior carrier transport property. Here, we report the influence of thermal effects on the Raman phonon of few-layer phosphorene formed on hafnium-dioxide (HfO{sub 2}) high-k dielectric. When annealed at elevated temperatures (up to 200 °C), the phosphorene film was found to exhibit a blue shift in both the out-of-plane (A{sup 1}{sub g}) and in-plane (B{sub 2g} and A{sup 2}{sub g}) phonon modes as a result of compressive strain effect. This is attributed to the out-diffusion of hafnium (Hf) atoms from the underlying HfO{sub 2} dielectric, which compresses the phosphorene in both the zigzag and armchair directions. With a further increase in thermal energy beyond 250 °C, strain relaxation within phosphorene eventually took place. When this happens, the phosphorene was unable to retain its intrinsic crystallinity prior to annealing, as evident from the broadening of full-width at half maximum of the Raman phonon. These results provide an important insight into the impact of thermal effects on the structural integrity of phosphorene when integrated with high-k gate dielectric.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Modification of the G-phonon mode of graphene by nitrogen doping

The effect of nitrogen doping on the phonon spectra of graphene is analyzed. In particular, we employ first-principles calculations and scanning Raman analysis to investigate the dependence of phonon frequencies in graphene on the concentration of nitrogen dopants. We demonstrate that the G phonon frequency shows oscillatory behavior as a function of nitrogen concentration. We analyze different mechanisms which could potentially be responsible for this behavior, such as Friedel charge oscillations around the localized nitrogen impurity atom, the bond length change between nitrogen impurity and its nearest neighbor carbon atoms, and the long-range interactions of the nitrogen point defects. We show that the bond length change and the long range interaction of point defects are possible mechanisms responsible for the oscillatory behavior of the G frequency as a function of nitrogen concentration. At the same time, Friedel charge oscillations are unlikely to contribute to this behavior.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Effect of crystal structure and cationic order on phonon modes across ferroelectric phase transformation in Pb(Fe{sub 0.5-x}Sc{sub x}Nb{sub 0.5})O{sub 3} bulk ceramics

Pb(Fe{sub 0.5-x}Sc{sub x}Nb{sub 0.5})O{sub 3} [(PFSN) (0 ≤ x ≤ 0.5)] multiferroic relaxors were synthesized and the temperature dependence of phonon modes across ferroelectric to paraelectric transition was studied. With varying Sc content from x = 0 to 0.25 the structure remains monoclinic and with further addition (x = 0.3 - 0.5) the structure transforms into rhombohedral symmetry. Structural refinement studies showed that the change in crystal structure from monoclinic to rhombohedral symmetry involves a volume increment of 34-36%. Associated changes in the tolerance factor (1.024 ≤ t ≤ 0.976) and bond angles were observed. Structure assisted B′-B″ cation ordering was confirmed through the superlattice reflections in selected area electron diffraction (SAED) pattern of Pb(Sc{sub 0.5}Nb{sub 0.5})O{sub 3} (x = 0.5). Cation ordering is also evident from the evolution of Pb-O phonon mode in Raman spectra of compositions with rhombohedral symmetry (x ≥ 0.3). The high temperature Raman scattering studies show that the B-localized mode [F{sub 1u}, ∼250 cm{sup −1}] and BO{sub 6} octahedral rotational mode [F{sub 1g}, ∼200 cm{sup −1}], both originating from polar nano regions (PNRs) behave like coupled phonon modes in rhombohedral symmetry. However, in monoclinic symmetry they behave independently across the transition. Softening of B localized mode across the transition followed by the hardening for all compositions confirms the diffusive nature of the ferroelectric transformation. The presence of correlation between the B localized and BO{sub 6} rotational modes introduces a weak relaxor feature for systems with rhombohedral symmetry in PFSN ceramics, which was confirmed from the macroscopic dielectric studies.

36 MATERIALS SCIENCE↗