bluuebunny/crossref_metadata_2025 huggingface dataset:
Computation of the free energy due to electron density fluctuation of a solute in solution: A QM/MM method with perturbation approach combined with a theory of solutions
Authors: Suzuoka Daiki , Takahashi Hideaki , Morita Akihiro
Published: April 2014

We developed a perturbation approach to compute solvation free energy Δμ within the framework of QM (quantum mechanical)/MM (molecular mechanical) method combined with a theory of energy representation (QM/MM-ER). The energy shift η of the whole system due to the electronic polarization of the solute is evaluated using the second-order perturbation theory (PT2), where the electric field formed by surrounding solvent molecules is treated as the perturbation to the electronic Hamiltonian of the isolated solute. The point of our approach is that the energy shift η, thus obtained, is to be adopted for a novel energy coordinate of the distribution functions which serve as fundamental variables in the free energy functional developed in our previous work. The most time-consuming part in the QM/MM-ER simulation can be, thus, avoided without serious loss of accuracy. For our benchmark set of molecules, it is demonstrated that the PT2 approach coupled with QM/MM-ER gives hydration free energies in excellent agreements with those given by the conventional method utilizing the Kohn-Sham SCF procedure except for a few molecules in the benchmark set. A variant of the approach is also proposed to deal with such difficulties associated with the problematic systems. The present approach is also advantageous to parallel implementations. We examined the parallel efficiency of our PT2 code on multi-core processors and found that the speedup increases almost linearly with respect to the number of cores. Thus, it was demonstrated that QM/MM-ER coupled with PT2 deserves practical applications to systems of interest.
Spin-phonon interactions of multiferroic Bi4Ti3O12-BiFeO3 ceramics: Low-temperature Raman scattering and infrared reflectance spectra investigations
Authors: Jiang P. P. , Zhang X. L. , Chang P. , Hu Z. G. , Bai W. , Li Y. W. , Chu J. H.
Published: April 2014

Optical phonons of multiferroic Bi4Ti3O12-BiFeO3 ceramic have been investigated by low temperature Raman scattering and infrared reflectance spectra. Anomalies at about 85 K can be observed from the temperature dependence of the Raman and infrared modes, which arise from spin-phonon interaction during antiferromagnetic to paramagnetic phase transition. It was found that the change of exchange interaction in magnetic phase transition can be induced by Fe-O-Fe octahedral tilting driven from the A-site atoms. Moreover, ferroelectricity-related displacement of Bismuth atoms suggests the coupling of magnetic and ferroelectric orders.
Moment-based, self-consistent linear analysis of gyrotron oscillators
Authors: Braunmueller F. , Tran T. M. , Alberti S. , Hogge J.-Ph. , Tran M. Q.
Published: April 2014

A new model for simulating gyrotron oscillators in the monomode time-dependent linear self-consistent regime is presented. Starting from a nonlinear time-dependent monomode model, the linearization and the following simplification of the model, based on a moment approach, are described. This simplified model represents a numerically efficient model and allows to have a deeper physical insight, in particular, for regimes dominated by self-consistent effects such as for the gyro-backward wave instability. One specific case of a gyrotron cavity is studied in detail and compared with experimental results, with special attention to self-consistent effects and to the differences with a model using a fixed field profile. Self-consistent linear simulations are, amongst other applications, important for the design of frequency-tunable gyrotrons or high-power gyrotrons with cavities having a relatively low quality factor, but also for studies of parasitic oscillations as they may occur in beam ducts and/or in the launcher section following the interaction cavity.
Static and dynamic length scales in supercooled liquids: Insights from molecular dynamics simulations of water and tri-propylene oxide
Authors: Klameth F. , Henritzi P. , Vogel M.
Published: April 2014

We perform molecular dynamics simulations to study static and dynamic length scales in molecular supercooled liquids, in particular, water. For a determination of these scales, we use equilibrium configurations and pin appropriate subsets of molecules so as to obtain random matrices, cylindrical pores, and slit confinements. Static length scales ξs are determined by analyzing overlap correlation functions for various fractions of pinned molecules or distances to the confining walls. For water in all confinements and for propylene oxide trimers in random geometry, a linear increase of ξs with inverse temperature is found. Dynamic length scales ξd are determined by analogous analysis of fraction-dependent or position-resolved correlation times of structural relaxation. While ξd continuously grows upon cooling in the cylindrical and slit confinements, we find no evidence for a temperature dependence in random matrices, implying that molecular dynamics in parsed volumes is qualitatively different from that in bulk liquids. Finally, we study possible connections between the growth of the static and dynamic length scales and the slowdown of the structural relaxation of the supercooled bulk liquids. For water, we observe a linear relation between ln τα and \documentclass[12pt]{minimal}\begin{document}$\xi _s^2/T$\end{document}ξs2/T in the whole accessible range down to the critical temperature of mode-coupling theory, Tc. In the weakly supercooled regime, the same relation holds also for ξd, as obtained from cylindrical and slit confinements, but deviations from this behavior are observed near Tc. The results are discussed in connection with random first-order theory and experimental studies of liquid dynamics in nanoscopic confinements and binary mixtures.
Development of perpendicularly magnetized Ta|CoFeB|MgO-based tunnel junctions at IBM (invited)
Authors: Worledge D. C. , Hu G. , Abraham David W. , Trouilloud P. L. , Brown S.
Published: April 2014

The discovery of perpendicular magnetic anisotropy (PMA) in Ta|CoFeB|MgO and the subsequent development of perpendicularly magnetized tunnel junctions at IBM is reviewed. The fast-turn-around method used for screening materials for interface PMA by measuring the moment/area and anisotropy field of in-plane materials as a function of CoFeB thickness is presented, including the data as a function of seed-layer material which led to the discovery of PMA in Ta|CoFeB|MgO. Magnetic and electrical data are reported for the first PMA magnetic tunnel junction we made using this material. By inserting a thin Fe layer at the Ta|CoFeB interface, a substantial increase in the PMA energy density was obtained. Pure Fe layers (which required the use of a TaMg seed) greatly improved the thermal stability, allowing annealing up to 400  °C.
Novel multipole Wien filter as three-dimensional spin manipulator
Authors: Yasue T. , Suzuki M. , Tsuno K. , Goto S. , Arai Y. , Koshikawa T.
Published: April 2014

Spin polarized electron beam is often used in material characterizations which relates to magnetism as well as in the high energy particle physics. The manipulation of the spin polarization toward the arbitrary direction is indispensable in such studies. In the present work, a novel multipole Wien filter is proposed as the three-dimensional spin manipulator, and a prototype 8-pole Wien filter is developed. It is applied to spin polarized low energy electron microscopy, and the variation of the magnetic contrast with managing the spin polarization is evaluated. It is confirmed that the novel multipole Wien filter can manipulate the spin polarization three-dimensionally.
Temperature measurements using multicolor pyrometry in thermal radiation heating environments
Authors: Fu Tairan , Liu Jiangfan , Duan Minghao , Zong Anzhou
Published: April 2014

Temperature measurements are important for thermal-structural experiments in the thermal radiation heating environments such as used for thermal-structural stress analyses. This paper describes the use of multicolor pyrometry for the measurements of diffuse surfaces in thermal radiation environments that eliminates the effects of background radiation reflections and unknown emissivities based on a least-squares algorithm. The near-infrared multicolor pyrometer had a spectral range of 1100–2400 nm, spectrum resolution of 6 nm, maximum sampling frequency of 2 kHz, working distance of 0.6 m to infinity, temperature range of 700–1700 K. The pyrometer wavelength response, nonlinear intensity response, and spectral response were all calibrated. The temperature of a graphite sample irradiated by quartz lamps was then measured during heating and cooling using the least-squares algorithm based on the calibrated irradiation data. The experiments show that higher temperatures and longer wavelengths are more suitable for the thermal measurements in the quartz lamp radiation heating system. This analysis provides a valuable method for temperature measurements of diffuse surfaces in thermal radiation environments.
Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems
Authors: Nakata Hiroya , Fedorov Dmitri G. , Yokojima Satoshi , Kitaura Kazuo , Sakurai Minoru , Nakamura Shinichiro
Published: April 2014

We extended the fragment molecular orbital (FMO) method interfaced with density functional theory (DFT) into spin unrestricted formalism (UDFT) and developed energy gradients for the ground state and single point excited state energies based on time-dependent DFT. The accuracy of FMO is evaluated in comparison to the full calculations without fragmentation. Electronic excitations in solvated organic radicals and in the blue copper protein, plastocyanin (PDB code: 1BXV), are reported. The contributions of solvent molecules to the electronic excitations are analyzed in terms of the fragment polarization and quantum effects such as interfragment charge transfer.
Magnetoelectric coupling of multiferroic chromium doped barium titanate thin film probed by magneto-impedance spectroscopy
Authors: Shah Jyoti , Kotnala Ravinder K.
Published: April 2014

Thin film of BaTiO3 doped with 0.1 at. % Cr (Cr:BTO) has been prepared by pulsed laser deposition technique. Film was deposited on Pt/SrTiO3 substrate at 500 °C in 50 mTorr Oxygen gas pressure using KrF (298 nm) laser. Polycrystalline growth of single phase Cr:BTO thin film has been confirmed by grazing angle X-ray diffraction. Cr:BTO film exhibited remnant polarization 6.4 μC/cm2 and 0.79 MV/cm coercivity. Magnetization measurement of Cr:BTO film showed magnetic moment 12 emu/cc. Formation of weakly magnetic domains has been captured by magnetic force microscopy. Theoretical impedance equation fitted to experimental data in Cole-Cole plot for thin film in presence of transverse magnetic field resolved the increase in grain capacitance from 4.58 × 10−12 to 5.4 × 10−11 F. Film exhibited high value 137 mV/cm-Oe magneto-electric (ME) coupling coefficient at room temperature. The high value of ME coupling obtained can reduce the typical processing steps involved in multilayer deposition to obtain multiferrocity in thin film. Barium titanate being best ferroelectric material has been tailored to be multiferroic by non ferromagnetic element, Cr, doping in thin film form opens an avenue for more stable and reliable spintronic material for low power magnetoelectric random excess memory applications.
CO-dynamics in the active site of cytochrome c oxidase
Authors: Soloviov Maksym , Meuwly Markus
Published: April 2014

The transfer of CO from heme a3 to the CuB site in Cytochrome c oxidase (CcO) after photolysis is studied using molecular dynamics simulations using an explicitly reactive, parametrized potential energy surface based on density functional theory calculations. After photodissociation from the heme-Fe, the CO ligand rebinds to the CuB site on the sub-picosecond time scale. Depending on the simulation protocol the characteristic time ranges from 260 fs to 380 fs which compares with an estimated 450 fs from experiment based on the analysis of the spectral changes as a function of time delay after the photodissociating pulse. Following photoexcitation ≈90% of the ligands are found to rebind to either the CuB (major component, 85%) or the heme-Fe (minor component, 2%) whereas about 10% remain in an unbound state. The infrared spectra of unbound CO in the active site is broad and featureless and no appreciable shift relative to gas-phase CO is found, which is in contrast to the situation in myoglobin. These observations explain why experimentally, unbound CO in the binuclear site of CcO has not been found as yet.
Algorithm to optimize transient hot-wire thermal property measurement
Authors: Bran-Anleu Gabriela , Lavine Adrienne S. , Wirz Richard E. , Kavehpour H. Pirouz
Published: April 2014

The transient hot-wire method has been widely used to measure the thermal conductivity of fluids. The ideal working equation is based on the solution of the transient heat conduction equation for an infinite linear heat source assuming no natural convection or thermal end effects. In practice, the assumptions inherent in the model are only valid for a portion of the measurement time. In this study, an algorithm was developed to automatically select the proper data range from a transient hot-wire experiment. Numerical simulations of the experiment were used in order to validate the algorithm. The experimental results show that the developed algorithm can be used to improve the accuracy of thermal conductivity measurements.
Calibration of a gated flat field spectrometer as a function of x-ray intensity
Authors: Xiong Gang , Yang Guohong , Li Hang , Zhang Jiyan , Zhao Yang , Hu Zhimin , Wei Minxi , Qing Bo , Yang Jiamin , Liu Shenye , Jiang Shaoen
Published: April 2014

We present an experimental determination of the response of a gated flat-field spectrometer at the Shenguang-II laser facility. X-rays were emitted from a target that was heated by laser beams and then were divided into different intensities with a step aluminum filter and collected by a spectrometer. The transmission of the filter was calibrated using the Beijing Synchrotron Radiation Facility. The response characteristics of the spectrometer were determined by comparing the counts recorded by the spectrometer with the relative intensities of the x-rays transmitted through the step aluminum filter. The response characteristics were used to correct the transmission from two shots of an opacity experiment using the same samples. The transmissions from the two shots are consistent with corrections, but discrepant without corrections.
A study of nitrogen behavior in the formation of Ta/TaN and Ti/TaN alloyed metal electrodes on SiO2 and HfO2 dielectrics
Authors: Gassilloud R. , Maunoury C. , Leroux C. , Piallat F. , Saidi B. , Martin F. , Maitrejean S.
Published: April 2014

We studied Ta, TaN, and sub-stoichiometric TaNx electrodes (obtained by nitrogen redistribution in Ta/TaN or Ti/TaN bilayers) deposited on thermal SiO2 and HfO2/IL (0.8 nm SiO2 IL, i.e., interlayer) stacks. Effective work-functions (WF) were extracted on MOS capacitor structures on SiO2 bevelled insulator of 4.2 eV for pure Ta, 4.6 eV for TaN, and 4.3 eV for sub-stoichiometric TaNx. This intermediate WF value is explained by TaN nitrogen redistribution with reactive Ta or Ti elements shifting the gate work-function toward the Si conduction band. The same electrodes deposited on an HfO2/IL dielectric showed different behavior: First, the Ta/HfO2/IL stack shows a +200 meV WF increase (towards the Si valence band) compared to the SiO2 dielectric stack. This increase is explained by the well-known HfO2/IL dipole formation. Second, in contrast to electrodes deposited on SiO2, sub-stoichiometric TaNx/HfO2 is found to have a lower WF (4.3 eV), than pure Ta on HfO2 (4.4 eV). This inversion in work-function behavior measured on SiO2 vs. HfO2 is explained by the nitrogen redistribution in Ta/TaN bilayer together with diffusion of nitrogen through the HfO2 layer, leading to Si-N formation which prevents dipole formation at the HfO2/IL interface.
Inversion of infrared imaging bolometer based on one-dimensional and three-dimensional modeling in HL-2A
Authors: Gao J. M. , Liu Y. , Li W. , Cui Z. Y. , Dong Y. B. , Lu J. , Xia Z. W. , Yi P. , Yang Q. W.
Published: April 2014

Linear regularization has been applied to the HL-2A infrared imaging bolometer to reconstruct local plasma emission with one-dimensional (1D) and three-dimensional (3D) modeling under the assumption of toroidal symmetry. In the 3D modeling, a new method to calculate the detector point response function is introduced. This method can be adapted to an arbitrarily shaped pinhole. With the full 3D treatment of the detector geometry, up to 50% of the mean-squared error is reduced compared with the 1D modeling. This is attributed to the effects of finite detector size being taken into account in the 3D modeling. Meanwhile, the number of the bolometer pixels has been optimized to 20 × 20 by making a trade-off between the number of bolometer pixels and the sensitivity of the system. The plasma radiated power density distributions have been calculated as a demonstration using 1D modeling and 3D modeling, respectively.
Dynamics of femtosecond laser-induced periodic surface structures on silicon by high spatial and temporal resolution imaging
Authors: Jia X. , Jia T. Q. , Peng N. N. , Feng D. H. , Zhang S. A. , Sun Z. R.
Published: April 2014

The formation dynamics of periodic ripples induced by femtosecond laser pulses (pulse duration τ = 50 fs and central wavelength λ = 800 nm) are studied by a collinear pump-probe imaging technique with a temporal resolution of 1 ps and a spatial resolution of 440 nm. The ripples with periods close to the laser wavelength begin to appear upon irradiation of two pump pulses at surface defects produced by the prior one. The rudiments of periodic ripples emerge in the initial tens of picoseconds after fs laser irradiation, and the ripple positions keep unmoved until the formation processes complete mainly in a temporal span of 1500 ps. The results suggest that the periodic deposition of laser energy during the interaction between femtosecond laser pulses and sample surface plays a dominant role in the formation of periodic ripples.
Effect of Pr- and Nd- doping on structural, dielectric, and magnetic properties of multiferroic Bi0.8La0.2Fe0.9Mn0.1O3
Authors: Singh Rahul , Dwivedi G. D. , Shahi P. , Kumar D. , Prakash Om , Ghosh A. K. , Chatterjee Sandip
Published: April 2014

Bi0.8La0.15RE0.05Fe0.9Mn0.1O3 (where RE = Pr and Nd) have been prepared via conventional solid state route. The Rietveld refinement of X-ray diffraction patterns shows that both systems crystallize in orthorhombic Pnma space group. Raman modes observed for these two systems indicate that both systems are very close to orthorhombic Pnma structure. Appearance of prominent A1-3 and weak E-2 modes in Bi0.8La0.15Nd0.05Fe0.9Mn0.1O3 indicate the presence of chemically more active Bi-O covalent bonds (which favors stereochemical activity of Bi lone pair electrons) in comparison to Bi0.8La0.15Pr0.05Fe0.9Mn0.1O3. Moreover, Bi0.8La0.15Nd0.05Fe0.9Mn0.1O3 system shows higher dielectric constant, low dielectric loss, and higher magnetization value in comparison to Bi0.8La0.15Pr0.05Fe0.9Mn0.1O3 system. Ferroelectric transition temperature decreases to 460 °C for both systems in comparison to 710 °C of Bi0.8La0.2Fe0.9Mn0.1O3. The improved dielectric and magnetic response suggests Bi0.8La0.15Nd0.05Fe0.9Mn0.1O3 a better multiferroic system than Bi0.8La0.15Pr0.05Fe0.9Mn0.1O3.
Homogeneous limit of Cd1−xMnxGeAs2 alloy: Electrical and magnetic properties
Authors: Kilanski L. , Górska M. , Dynowska E. , Podgórni A. , Avdonin A. , Dobrowolski W. , Fedorchenko I. V. , Marenkin S. F.
Published: April 2014

We present the studies of structural, electrical, and magnetic properties of bulk Cd1−xMnxGeAs2 crystals with low Mn content, x, varying from 0 to 0.037. The studied samples have excellent crystallographic quality indicated by the presence of diffraction patterns never before observed experimentally for this compound. The electrical transport in our samples is dominated by thermal activation of conducting holes from the impurity states to the valence band with activation energy of about 200 meV. The defect states acting as ionic scattering centers with concentration in the range from 6 to 15 × 1017 cm−3 are observed. The effective Mn content in our samples, x¯θ, determined from fit of the susceptibility data to the Curie-Weiss law, is very close to the average chemical content, x. It indicates that the Mn ions are distributed randomly, substituting the Cd sites in the host CdGeAs2 lattice. We observe a negative Curie-Weiss temperature, |θ|≤3.1 K, increasing as a function of x. This indicates the significance of the short-range interactions between the Mn ions.
Surface RF magnetic field enhancement due to closely spaced cylindrical protrusions
Authors: Wang Faya , Adolphsen Chris , Nantista Christopher , Stupakov Gennady , Xiao Liling
Published: April 2014

The magnetic field enhancement caused by closely spaced, cylindrical, metallic protrusions in an rf cavity is studied theoretically and compared to field solver results for such micro-structures. It is found that the enhancement between the protrusions can be large when the magnetic field is perpendicular to the gap between them, and that the enhancement increases as this gap is reduced. This mechanism could help explain the observation of melting on normal-conducting cavity surfaces subjected to non-enhanced pulsed heating well below that required to melt the surface material. It could also help explain quenching in superconducting cavities when the nominal magnetic fields are below the critical value.
High-pressure single-crystal elasticity study of CO2 across phase I-III transition
Authors: Zhang Jin S. , Shieh Sean R. , Bass Jay D. , Dera Przemyslaw , Prakapenka Vitali
Published: April 2014

Sound velocities and elastic moduli of solid single-crystal CO2 were measured at pressures up to 11.7(3) GPa by Brillouin spectroscopy. The aggregate adiabatic bulk modulus (KS), shear modulus (G), and their pressure derivatives for CO2 Phase I are KS0 = 3.4(6) GPa, G0 = 1.8(2) GPa, (dKS/dP)0 = 7.8(3), (dG/dP)0 = 2.5(1), (d2KS/dP2)0 = −0.23(3) GPa−1, and (d2G/dP2)0 = −0.10(1) GPa−1. A small increase of elastic properties was observed between 9.8(1) and 10.5(3) GPa, in agreement with the CO2 I-III transition pressure determined from previous x-ray diffraction experiments. Above the transition pressure PT, we observed a mixture dominated by CO2-I, with minor CO2-III. The CO2-I + III mixture shows slightly increased sound velocities compared to pure CO2-I. Elastic anisotropy calculated from the single-crystal elasticity tensor exhibits a decrease with pressure beginning at 7.9(1) GPa, which is lower than PT. Our results coincide with recent X-ray Raman observations, suggesting that a pressure-induced electronic transition is related to local structural and optical changes.
Uniaxial anisotropy and its manipulation in amorphous Co68Fe24Zr8 thin films (invited)
Authors: Fu Yu , Barsukov I. , Meckenstock R. , Lindner J. , Zhai Y. , Hjörvarsson B. , Farle M.
Published: April 2014

We have proven that the growth of Co68Fe24Zr8 layers under external field yields a uniaxial anisotropy, defined by the direction of the field. No magnetic coupling is present between Co68Fe24Zr8 layers when separated by a 3 nm of Al70Zr30. The anisotropy axis can therefore be manipulated at will and the direction can be tailored, layer by layer in multilayers, by the choice of the direction of the applied field during growth. The g-factor (2.13) and the anisotropy constant, obtained from ferromagnetic resonance, support the existence of short-range order. The relation between the temperature dependences of magnetic anisotropy and magnetization are partially captured by Callen-Callen power law.
Evaporative capillary instability for flow in porous media under the influence of axial electric field
Authors: Kumar Awasthi Mukesh
Published: April 2014

We study the linear analysis of electrohydrodynamic capillary instability of the interface between two viscous, incompressible and electrically conducting fluids in a fully saturated porous medium, when the phases are enclosed between two horizontal cylindrical surfaces coaxial with the interface and, when there is mass and heat transfer across the interface. The fluids are subjected to a constant electric field in the axial direction. Here, we use an irrotational theory in which the motion and pressure are irrotational and the viscosity enters through the jump in the viscous normal stress in the normal stress balance at the interface. A quadratic dispersion relation that accounts for the growth of axisymmetric waves is obtained and stability criterion is given in terms of a critical value of wave number as well as electric field. It is observed that heat transfer has stabilizing effect on the stability of the considered system while medium porosity destabilizes the interface. The axial electric field has dual effect on the stability analysis.
Electron emission of Au nanoparticles embedded in ZnO for highly conductive oxide
Authors: Huang Po-Shun , Hoe Kim Dong , Lee Jung-Kun
Published: April 2014

We investigated the effect of embedded Au nanoparticles (Au NPs) on electrical properties of zinc oxide (ZnO) for highly conductive oxide semiconductor. Au NPs in ZnO films influenced both the structural and electrical properties of the mixture films. The electrical resistivity decreases by as much as five orders of magnitude. This is explained by the electron emission from Au NPs to the ZnO matrix. Temperature-dependent Hall effect measurements show that an electron emission mechanism changes from tunneling to thermionic emission at T = 180 K. The electron mobility in the mixture film is mainly limited by the grain boundaries at lower temperature (80-180 K), and the Au/ZnO heterogeneous interface at higher temperature (180-340 K). In addition to the electron emission, embedded Au NPs alter the ZnO matrix microstructure and improve the electron mobility. Compared to the undoped ZnO film, the carrier concentration of the Au NP-embedded ZnO film can be increased by as much as six orders of magnitude with a small change in the carrier mobility. This result suggests a way to circumvent the inherent tradeoff between the carrier concentration and the carrier mobility in transparent conductive oxide (TCO) materials.
Tuning the ferromagnetic-antiferromagnetic interfaces of granular Co-CoO exchange bias systems by annealing
Authors: Menéndez E. , Modarresi H. , Dias T. , Geshev J. , Pereira L. M. C. , Temst K. , Vantomme A.
Published: April 2014

The low-temperature magnetic behavior of granular Co-CoO exchange bias systems, prepared by oxygen ion implantation in Co thin films and subsequent annealing, is addressed. The thermal activation effects lead to an O migration which results in virtually pure Co areas embedded in a structurally relaxed and nearly stoichiometric CoO phase. This yields decreased training and exchange bias shifts, while the blocking temperature significantly increases, coming close to the Néel temperature of bulk CoO for samples implanted to a fluence above 1 × 1017 ions/cm2 (15% O). The dependence of the exchange bias shift on the pristine O-implanted content is analogous to that of the antiferromagnetic thickness in most ferromagnetic/antiferromagnetic systems (i.e., an increase in the exchange bias shift up to a maximum followed by a decrease until a steady state is reached), suggesting that, after annealing, the enriched Co areas might be rather similar in size for samples implanted above 1 × 1017 ions/cm2, whereas the corresponding CoO counterparts become enlarged with pristine O content (i.e., effect of the antiferromagnet size). This study demonstrates that the magnetic properties of granular Co-CoO systems can be tailored by controllably modifying the local microstructure through annealing treatments.
Perpendicular ion acceleration in whistler turbulence
Authors: Saito S. , Nariyuki Y.
Published: April 2014

Whistler turbulence is an important contributor to solar wind turbulence dissipation. This turbulence contains obliquely propagating whistler waves at electron scales, and these waves have electrostatic components perpendicular to the mean magnetic field. In this paper, a full kinetic, two-dimensional particle-in-cell simulation shows that whistler turbulence can accelerate ions in the direction perpendicular to the mean magnetic field. When the ions pass through wave-particle resonances region in the phase space during their cyclotron motion, the ions are effectively accelerated in the perpendicular direction. The simulation results suggest that whistler turbulence contributes to the perpendicular heating of ions observed in the solar wind.
The response of plasma density to breaking inertial gravity wave in the lower regions of ionosphere
Authors: Tang Wenbo , Mahalov Alex
Published: April 2014

We present a three-dimensional numerical study for the E and lower F region ionosphere coupled with the neutral atmosphere dynamics. This model is developed based on a previous ionospheric model that examines the transport patterns of plasma density given a prescribed neutral atmospheric flow. Inclusion of neutral dynamics in the model allows us to examine the charge-neutral interactions over the full evolution cycle of an inertial gravity wave when the background flow spins up from rest, saturates and eventually breaks. Using Lagrangian analyses, we show the mixing patterns of the ionospheric responses and the formation of ionospheric layers. The corresponding plasma density in this flow develops complex wave structures and small-scale patches during the gravity wave breaking event.
Atomistic simulation of the electronic states of adatoms in monolayer MoS2
Authors: Chang Jiwon , Larentis Stefano , Tutuc Emanuel , Register Leonard F. , Banerjee Sanjay K.
Published: April 2014

Using an ab initio density functional theory based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide Molybdenum-disulfide (MoS2). We consider the 1st (Li, Na, K) and 7th (F, Cl, Br) column atoms and metals (Sc, Ti, Ta, Mo, Pd, Pt, Ag, Au). Three high symmetry sites for the adatom on the surface of monolayer MoS2 are examined as starting points to search for the most energetically stable configuration for each adatom-monolayer MoS2 system, as well as the type of associated bonding. For the most stable adatom positions, we characterize the emergence of adatom-induced electronic states including any dopant states.
Assessment of the inhibition of Dengue virus infection by carrageenan via real-time monitoring of cellular oxygen consumption rates within a microfluidic device
Authors: Huang Shih-Hao , Lin Yi-Syun , Wu Chih-Wei , Wu Chang-Jer
Published: April 2014

A microfluidic device combined with a light modulation system was developed to assess the inhibitory effect of carrageenan on Dengue virus (DENV) infection via real-time monitoring of cellular oxygen consumption rates (OCRs). Measuring cellular OCRs, which can reflect cellular metabolic activity, enabled us to monitor the process of viral infection in real time and to rapidly determine the antiviral activity of potential drugs/chemical compounds. The time variation of the cellular OCR of single cells that were infected in situ by DENV at different multiplicity of infection (m.o.i.) values was first successfully measured within a microfluidic device. The influence of the timing of carrageenan treatment on DENV infection was then examined by real-time monitoring of cellular OCRs in three groups. Cells that were pre-treated with carrageenan and then infected with DENV served as a pre-treatment group, cells to which carrageenan was added simultaneously with DENV served as a virucide group, and cells that were pre-infected with DENV and then treated with carrageenan served as a post-treatment group. By monitoring cellular OCRs, we could rapidly evaluate the inhibitory effect of carrageenan on DENV infection, obtaining a result within 7 h and showing that carrageenan had strong and effective anti-DENV activity in the three groups. In particular, a strong inhibitory effect was observed in the virucide group. Moreover, once the virus enters host cells in the post-treatment group, the immediate treatment with carrageenan for the infected cells has higher efficiency of antiviral activity. Our proposed platform enables to perform time-course or dose-response measurements of changes in cellular metabolic activity caused by diseases, chemical compounds, and drugs via monitoring of the cellular OCR, with rapid and real-time detection. This approach provides the potential to study a wide range of biological applications in cell-based biosensing, toxicology, and drug discovery.
Radial quasiballistic transport in time-domain thermoreflectance studied using Monte Carlo simulations
Authors: Ding D. , Chen X. , Minnich A. J.
Published: April 2014

Recently, a pump beam size dependence of thermal conductivity was observed in Si at cryogenic temperatures using time-domain thermal reflectance (TDTR). These observations were attributed to quasiballistic phonon transport, but the interpretation of the measurements has been semi-empirical. Here, we present a numerical study of the heat conduction that occurs in the full 3D geometry of a TDTR experiment, including an interface, using the Boltzmann transport equation. We identify the radial suppression function that describes the suppression in heat flux, compared to Fourier's law, that occurs due to quasiballistic transport and demonstrate good agreement with experimental data. We also discuss unresolved discrepancies that are important topics for future study.
Temperature-dependent and polarization-tuned resistive switching in Au/BiFeO3/SrRuO3 junctions
Authors: Lin Y. B. , Yan Z. B. , Lu X. B. , Lu Z. X. , Zeng M. , Chen Y. , Gao X. S. , Wan J. G. , Dai J. Y. , Liu J.-M.
Published: April 2014

The relationship between the bipolar resistive switching and the polarization reversal is investigated at various temperatures in the Au/BiFeO3/SrRuO3 structure. It is found that the polarization-induced barrier variation in the Au/BiFeO3 and BiFeO3/SrRuO3 junctions decreases with decreasing temperature. This explains why the resistance-switching ratio decreases with decreasing temperature below 323 K and gives evidence that the polarization modulates the resistance state of the Au/BiFeO3/SrRuO3 structure. Besides, the oxygen vacancies migration and/or the carrier trapping/detrapping mechanisms are also suggested to play a very important role in the resistive switching behavior in this structure as the temperature goes above 323 K.
Direct atomic-scale observation of layer-by-layer oxide growth during magnesium oxidation
Authors: Zheng He , Wu Shujing , Sheng Huaping , Liu Chun , Liu Yu , Cao Fan , Zhou Zhichao , Zhao Xingzhong , Zhao Dongshan , Wang Jianbo
Published: April 2014

The atomic-scale oxide growth dynamics are directly revealed by in situ high resolution transmission electron microscopy during the oxidation of Mg surface. The oxidation process is characterized by the layer-by-layer growth of magnesium oxide (MgO) nanocrystal via the adatom process. Consistently, the nucleated MgO crystals exhibit faceted surface morphology as enclosed by {200} lattice planes. It is believed that the relatively lower surface energies of {200} lattice planes should play important roles, governing the growth mechanism. These results facilitate the understanding of the nanoscale oxide growth mechanism that will have an important impact on the development of magnesium or magnesium alloys with improved resistance to oxidation.
Decoupled luminance decay and voltage drift in polymer light-emitting electrochemical cells: Forward bias vs. reverse bias operation
Authors: Gao Jun , AlTal Faleh
Published: April 2014

Sandwich polymer light-emitting electrochemical cells (LECs) with low electrolyte loading have been investigated. The LECs can be turned on to emit light at low voltages by applying either a forward- or reverse-bias current. The reverse operation, however, displays significantly higher luminance, frozen-junction behavior, and voltage instability. Moreover, the LECs display de-coupled luminance decay and voltage drift. Under forward-current operation, the luminance decreases for most of the test duration, while the operating voltage remains nearly unchanged. Under reverse-current operation, the luminance remains constant for over 200 h while the operating voltage more than doubles. The highly asymmetric device characteristics between forward and reverse operation can be explained by the different doping profiles created when the initial charge injection barriers are different. Under forward-current operation, the LEC film is predominantly p-doped. This leads to heavy luminescence quenching but a stable operating voltage. Under reverse operation, a predominately n-doped film is responsible for the higher luminance, frozen-junction behavior, and voltage drift. The anomalous device characteristics offer additional insights into the complex operating mechanism of LECs and the behaviours of a doped luminescent polymer.
Dynamic behavior of Ni80Fe20 nanowires with controlled defects
Authors: Ding J. , Demidov V. E. , Cottam M. G. , Demokritov S. O. , Adeyeye A. O.
Published: April 2014

The dynamic response of Ni80Fe20 nanowires (NWs) with controlled defects has been systematically investigated using broadband ferromagnetic resonance spectroscopy and micro focused Brillouin light scattering microscopy. We observed distinct resonance modes, corresponding to the fundamental modes of the NWs and additional modes localized in the defect region of the NWs. The resonance frequency of the defect mode is strongly dependent on the defect size. Our experimental observations are in good agreement with the micromagnetic simulations presented here.
Droplet epitaxial growth of highly symmetric quantum dots emitting at telecommunication wavelengths on InP(111)A
Authors: Ha Neul , Liu Xiangming , Mano Takaaki , Kuroda Takashi , Mitsuishi Kazutaka , Castellano Andrea , Sanguinetti Stefano , Noda Takeshi , Sakuma Yoshiki , Sakoda Kazuaki
Published: April 2014

We demonstrate the formation of InAs quantum dots (QDs) on InAlAs/InP(111)A by means of droplet epitaxy. The C3v symmetry of the (111)A substrate enabled us to realize highly symmetric QDs that are free from lateral elongations. The QDs exhibit a disk-like truncated shape with an atomically flat top surface. Photoluminescence signals show broad-band spectra at telecommunication wavelengths of 1.3 and 1.5 μm. Strong luminescence signals are retained up to room temperature. Thus, our QDs are potentially useful for realizing an entangled photon-pair source that is compatible with current telecommunication fiber networks.
Quantitative in-situ scanning electron microscope pull-out experiments and molecular dynamics simulations of carbon nanotubes embedded in palladium
Authors: Hartmann S. , Blaudeck T. , Hölck O. , Hermann S. , Schulz S. E. , Gessner T. , Wunderle B.
Published: April 2014

In this paper, we present our results of experimental and numerical pull-out tests on carbon nanotubes (CNTs) embedded in palladium. We prepared simple specimens by employing standard silicon wafers, physical vapor deposition of palladium and deposition of CNTs with a simple drop coating technique. An AFM cantilever with known stiffness connected to a nanomanipulation system was utilized inside a scanning electron microscope (SEM) as a force sensor to determine forces acting on a CNT during the pull-out process. SEM-images of the cantilever attached to a CNT have been evaluated for subsequent displacement steps with greyscale correlation to determine the cantilever deflection. We compare the experimentally obtained pull-out forces with values of numerical investigations by means of molecular dynamics and give interpretations for deviations according to material impurities or defects and their influence on the pull-out data. We find a very good agreement of force data from simulation and experiment, which is 17 nN and in the range of 10–61 nN, respectively. Our findings contribute to the ongoing research of the mechanical characterization of CNT-metal interfaces. This is of significant interest for the design of future mechanical sensors utilizing the intrinsic piezoresistive effect of CNTs or other future devices incorporating CNT-metal interfaces.
Growth strategies to control tapering in Ge nanowires
Authors: Periwal P. , Baron T. , Gentile P. , Salem B. , Bassani F.
Published: April 2014

We report the effect of PH3 on the morphology of Au catalyzed Ge nanowires (NWs). Ge NWs were grown on Si (111) substrate at 400 °C in the presence of PH3, using vapor-liquid-solid method by chemical vapor deposition. We show that high PH3/GeH4 ratio causes passivation at NW surface. At high PH3 concentration phosphorous atoms attach itself on NW surface and form a self-protection coating that prevents conformal growth and leads to taper free nanostructures. However, in case of low PH3 flux the combination of axial and radial growth mechanism occurs resulting in conical structure. We have also investigated axial PH3-intrinsic junctions in Ge NWs. The unusual NW shape is attributed to a combination of catalyzed, uncatalyzed and diffusion induced growth.
Absence of strain-mediated magnetoelectric coupling at fully epitaxial Fe/BaTiO3 interface (invited)
Authors: Radaelli G. , Petti D. , Cantoni M. , Rinaldi C. , Bertacco R.
Published: April 2014

Interfacial MagnetoElectric coupling (MEC) at ferroelectric/ferromagnetic interfaces has recently emerged as a promising route to achieve electrical writing of magnetic information in spintronic devices. For the prototypical Fe/BaTiO3 (BTO) system, various MEC mechanisms have been theoretically predicted. Experimentally, it is well established that using BTO single crystal substrates MEC is dominated by strain-mediated mechanisms. In case of ferromagnetic layers epitaxially grown onto BTO films, instead, no direct evidence for MEC has been provided, apart from the results obtained on tunneling junction sandwiching a BTO tunneling barrier. In this paper, MEC at fully epitaxial Fe/BTO interface is investigated by Magneto-Optical Kerr Effect and magnetoresistance measurements on magnetic tunnel junctions fabricated on BTO. We find no evidence for strain-mediated MEC mechanisms in epitaxial systems, likely due to clamping of BTO to the substrate. Our results indicate that pure electronic MEC is the route of choice to be explored for achieving the electrical writing of information in epitaxial ferromagnet-ferroelectric heterostructures.
Continuous cross-over from ferroelectric to relaxor state and piezoelectric properties of BaTiO3-BaZrO3-CaTiO3 single crystals
Authors: Benabdallah F. , Veber P. , Prakasam M. , Viraphong O. , Shimamura K. , Maglione M.
Published: April 2014

Optimal properties like piezoelectricity can be found in polarizable materials for which the structure changes sharply under small composition variations in the vicinity of their morphotropic phase boundary or the triple point in their isobaric temperature-composition phase diagram. In the latter, lead-free (Ba0.850Ca0.150)(Ti0.900Zr0.100)O3 ceramics exhibit outstanding piezoelectric coefficients. For the first time, we report the growth of piezoelectric lead-free single crystals in the BaTiO3-BaZrO3-CaTiO3 pseudo-ternary system. The stoichiometry control in the CaO-BaO-TiO2-ZrO2 solid solution led to single crystals with various compositions ranging from (Ba0.857Ca0.143)(Ti0.928Zr0.072)O3 to (Ba0.953Ca0.047)(Ti0.427Zr0.573)O3. We evidenced a continuous cross-over from a ferroelectric state at high titanium content to a relaxor one on increasing the zirconium content. Such a property tuning is rather seldom observed in lead-free ferroelectrics and confirms what was already reported for ceramics. Single crystal with (Ba0.838Ca0.162)(Ti0.854Zr0.146)O3 composition, which has been grown and oriented along [001] crystallographic direction, displayed electromechanical coefficients d31 and k31 of 93 pC.N−1 and 0.18, respectively, near the room temperature (T = 305 K).
A statistical correlation investigation for the role of surface spins to the spin relaxation of nitrogen vacancy centers
Authors: Song Xuerui , Zhang Jian , Feng Fupan , Wang Junfeng , Zhang Wenlong , Lou Liren , Zhu Wei , Wang Guanzhong
Published: April 2014

We investigated the influence of spins on surface of nanodiamonds (NDs) to the longitudinal relaxation time (T1) and transverse relaxation time (T2) of nitrogen vacancy (NV) centers in ND. A spherical model of the NDs was suggested to account for the experimental results of T1 and T2, and the density of surface spins was roughly estimated based on the statistical analysis of experimental results of 72 NDs containing a single NV center. For NDs studied here, the T1 of NV center inside is highly dependent to the surface spins of the NDs. However, for the T2 of NV center, intrinsic contributions must be much pronounced than that by surface spins. In other words, T1 of an NV center in NDs is more sensitive to the change of the surface spin density than T2.
Current-driven ion-acoustic and potential-relaxation instabilities excited in plasma plume during electron beam welding
Authors: Trushnikov D. N. , Mladenov G. M. , Belenkiy V. Ya. , Koleva E. G. , Varushkin S. V.
Published: April 2014

Many papers have sought correlations between the parameters of secondary particles generated above the beam/work piece interaction zone, dynamics of processes in the keyhole, and technological processes. Low- and high-frequency oscillations of the current, collected by plasma have been observed above the welding zone during electron beam welding. Low-frequency oscillations of secondary signals are related to capillary instabilities of the keyhole, however; the physical mechanisms responsible for the high-frequency oscillations (>10 kHz) of the collected current are not fully understood. This paper shows that peak frequencies in the spectra of the collected high-frequency signal are dependent on the reciprocal distance between the welding zone and collector electrode. From the relationship between current harmonics frequency and distance of the collector/welding zone, it can be estimated that the draft velocity of electrons or phase velocity of excited waves is about 1600 m/s. The dispersion relation with the properties of ion-acoustic waves is related to electron temperature 10 000 K, ion temperature 2 400 K and plasma density 1016 m−3, which is analogues to the parameters of potential-relaxation instabilities, observed in similar conditions. The estimated critical density of the transported current for creating the anomalous resistance state of plasma is of the order of 3 A·m−2, i.e. 8 mA for a 3–10 cm2 collector electrode. Thus, it is assumed that the observed high-frequency oscillations of the current collected by the positive collector electrode are caused by relaxation processes in the plasma plume above the welding zone, and not a direct demonstration of oscillations in the keyhole.