Normal-state and superconducting properties of HfV2

We present experimental results for the low-temperature specific heat, electrical resistivity, elastic constants, ultrasonic attenuation and thermal conductivity of theC 15 Laves phase HfV₂ for both polycrystalline and single crystal samples. BelowT _c =9 K, the temperature dependence of the specific heat can roughly be approximated by aT ³ law over a large temperature range. This may be explained with strong coupling effects in consistence with the high value for C/T _c =1.9. Heat transport appears dominated by the known phonon contribution also belowT _c . There is no electronic contribution to the ultrasonic attenuation in HfV₂.Dedicated to B. Mühlschlegel on the occasion of his 60th birthday     

Excess electrons in reduced rutile and anatase TiO2

As a prototypical photocatalyst, TiO₂ is a material of scientific and technological interest. In photocatalysis and other applications, TiO₂ is often reduced, behaving as an n-type semiconductor with unique physico-chemical properties. In this review, we summarize recent advances in the understanding of the fundamental properties and applications of excess electrons in reduced, undoped TiO₂. We discuss the characteristics of excess electrons in the bulk and at the surface of rutile and anatase TiO₂ focusing on their localization, spatial distribution, energy levels, and dynamical properties. We examine specific features of the electronic states for photoexcited TiO₂, for intrinsic oxygen vacancy and Ti interstitial defects, and for surface hydroxyls. We discuss similarities and differences in the behaviors of excess electrons in the rutile and anatase phases. Finally, we consider the effect of excess electrons on the reactivity, focusing on the interaction between excess electrons and adsorbates.     

Evaluation of heat release indicators in lean premixed H2/Air cellular tubular flames

Heat release rate in combustion systems must be understood in order to control thermoacoustic instabilities, flame extinction, and heat losses. Traditionally OH chemiluminescence (OH*) is used to trace heat release rate (HRR) in H₂/air flames, but its accuracy as a tracer has not been assessed. Lean premixed H₂/air cellular tubular flames are a good test case to evaluate HRR tracers due to the presence of highly reactive flame cells surrounded by regions of near extinction. Comparing the calculated heat release rate to OH* concentration, one finds that [OH*] profiles correlate with the regions of high reactivity (flame cells) but the correlation fails in the low reactivity regions where the HRR is much higher than the [OH*] value indicates. Alternate HRR tracers including [H] and pixel-by-pixel products of [O₂]x[H], [OH]x[H₂], and [O]x[H₂] are analyzed with detailed numerical simulations. The chosen products derive from the main chain reaction steps that contribute to overall HRR in lean, premixed H₂/air flames. Findings suggest that [H] is an accurate yet simple way of tracking HRR. Planar measurements of HRR are possible if LIF measurements of [H] are improved.     

Geodesic deviation equation in f(R,T) gravity

In this paper, we investigate the modified Geodesic Deviation Equation (GDE) in the framework of f(R, T) theory of gravity where R and T are the curvature scalar and the trace of the energy-momentum tensor, respectively, using the FLRW background. In this way, we obtain the GR equivalent (GDE) in f(R, T) metric formalism. We also extend our work to the generalization of the Matting relation and perform the numerical analysis with GDE for null vector.     

Ferromagnetism induced by double impurities Mn and Cr in 3C–SiC

Using first principles calculations based on KKR Korringa Kohn Rostoker method related to the Coherent Potential Approximation (CPA), we have investigated the magnetic properties of silicon-carbide doped by transition metals (TM). In addition, for some concentrations of the TM elements (Mn, Cr), we have found that the ferromagnetic states appear in the 3C–Si_1?x?yMnxCr_yC system. Moreover, the total magnetic moment of 3C–Si_1?xTM_xC increases with increasing TM (TM?=?Mn or Cr) concentrations. As well, our results indicate that the Curie temperature of 3C–Si_1?xTM_xC and 3C–Si_1?x?yMnxCr_yC increases with increasing transition metal concentration. Finally, we have found that the double exchange interaction between Cr and Mn is the mechanism responsible for the ferromagnetism in 3C–Si_1?xTM_xC and 3C–Si_1?x?yMn_xCr_yC systems.     

Study of the structural,elastic, electronic and optical properties of lead free halide double perovskites Cs2AgBiX6(X = Br,Cl)

The lead free halides double perovskites show a particular interest in the conception of perovskites solar cells. We predicted the lattice constant and the atomic Wycko position of these lead free halide double perovskites Cs₂AgBiX₆ (X?=?Br, Cl) under pressure effect. The alloying ability of crystal, elastic constants and related parameters, electronic and optical properties have been studied using pseudo potential plane wave method based on the density functional theory. The investigated lead free halide double perovskites Cs₂AgBiX₆ (X?=?Br, Cl) show a weaker resistance to compression along the a-axis. This result also proves the existence of a directional bonding between atoms and a weaker resistance to compression along the a-axis The band structure indicates that Cs₂AgBiX(X?=?Br, Cl) are X–L indirect gap semiconductors. Our computed bulk modulus and its pressure derivative of double perovskites Cs₂AgBiX₆ (X?=?Br, Cl) are predictions. The calculated elastic constants of Cs₂AgBiX₆ (X?=?Br, Cl) at equilibrium and under pressure effect are predictions.     

Cubic Quintic Septic Duffing oscillator: An analytical study

This paper deals with a particular arrangement of a statically balanced system using 3 springs of prescribed material stiffness and critical geometrical parameter. The dynamics is described by a nonlinear differential equation upto septic power following odd nonlinearity for small disturbance from static equilibrium position. The governing differential equation is solved analytically by the combination of the linearisation of the equation with the method of Harmonic Balancing to observe the low natural frequency at fixed point and a finite displacement range in the neighbourhood of the equilibrium point where the dynamic stiffness is low. By this approximation method, the behaviour of the displacement with increase in time as well as the phase-plot of Cubic Quintic Septic Duffing equation for a set of parameter values is studied at the equilibrium position and its neighbourhood.     

Effect of Fe3+-doped Ca12Al14O33 cement on optical and thermal properties

This study aims to investigate the effect Fe ions doped into Ca₁₂Al₁₄O₃₃ (C12A7, 12CaO-7Al₂O₃) cement compound on its thermal and optical properties. Polycrystalline samples of Ca₁₂Al_14?xFe_xO₃₃ (where x?=?0.0, 0.5, and 1.0) were prepared via a solid state reaction in an oxygen atmosphere. The lattice constant of Ca₁₂Al₁₄O₃₃ determined using an XRD technique was in excellent agreement with first-principles calculations. With increasing Fe concentrations, the lattice constants were found to have increased. Additionally, the optical gaps of Ca₁₂Al_14?xFe_xO₃₃, (x?=?0, 0.25, 0.5, and 1.0) were 3.9?eV, 3.77?eV, 3.75?eV and 3.63?eV, respectively. It was clearly seen that the optical gap decreased with increasing Fe concentrations. As revealing by first-principles calculations, the optical gap was directly related to the electronic transition from the occupied electronic state of extra-framework O^2? ions (as free O^2? ions inside nano-cage) to the conduction band. Moreover, we also found that the thermal conductivity Ca₁₂Al_14?xFe_xO₃₃ was reduced when the larger atomic mass and atomic radii Fe was substituted into Al sites. Hence, this indicated that Fe³⁺-substitution into Al³⁺ sites of Ca₁₂Al₁₄O₃₃ cement directly affected both its optical gap and thermal conductivity.     

Tailoring the photocatalytic activity of WO3 by Nb-F codoping from first-principles calculations

In this letter, the electronic structure properties of Nb, F monodoping and Nb-F codoping are explored by first-principles calculations. Our results show that Nb-F codoping can reduce the band gap notably. The band edge analysis indicates that both conduction band maximum (CBM) and valence band minimum (VBM) move to higher energies, which is desirable for water splitting. The formation energy and pair binding energy calculation shows that this anion-cation codoping is easy to realize in both O-rich and O-poor conditions. The calculated optical absorption spectra indicate that the visible light absorption can be significantly improved by Nb-F codoping in WO₃. Therefore, Nb-F co-doped WO₃ is predicted to be a promising visible light photocatalyst for water splitting.     

On the exact solutions of nonlinear Schrödinger equation with spin current

An integrable nonlinear Schrödinger (NLS) equation driven by spin polarized current governing the magnetization dynamics of a ferromagnetic nanowire is considered. The exact soliton solution of the NLS equation propagating along the direction of wire axis which is also the current direction along which nonuniform magnetization occurs is obtained through the application of exponential function method. The solution of the system admits a class of solitons such as kink and periodic solitons in the nanowire along the direction of the electric current.     

Analytical time-dependent distributions for two common signaling systems

The chemical master equation (CME) in principle provides a method for quantifying the probabilistic behavior of any reaction network including signaling networks with time-varying reaction rates, but solving this equation is a great challenge. Here, we apply the Doi–Peliti formalism combined with both the Wei–Norman method and Lie algebra to analytically solve the CME. When this method is applied to two common signaling modules with time-varying reaction rates: a reversible binding motif and an irreversible modification motif, we successfully derive the analytical transient distribution for each motif, including the time-dependent joint and marginal distributions for all the reactive species. The stochastic simulations confirm the correctness of our analytical results. The method proposed here has broad applications in finding the time-evolutional distributions of biochemical networks with time-varying reaction rates.     

Effects of an intense electric field on metal surface geometry

The effects of a strong positive electric field on the surface geometry of a single crystal, smooth metal surface are discussed. Explicit density functional calculations are presented for the field induced relaxation and evaporation of the Al(111) surface layer of atoms. The results are then explained in terms of a simple model and approximately extended to other metal surfaces. Our model determines the critical field for surface evaporation if there is no reconstruction. Finally, we will briefly mention the possibility of field induced reconstruction and its role in determining the critical field for stripping the surface layer of atoms.     

Colloidal quantum dots conjugated with human serum albumin – interactions and bioimaging properties

Quantum dots, due to their unique optical properties, constitute significant materials for many areas of nanotechnology and bionanotechnology. This work presents a review of researches dedicated to the interaction between quantum dots (QDs) with human serum albumin (HSA) and human cell culture as important for nanomedicine applications. The optical properties of bio-nanocomplexes formed by nanoparticles including colloidal QDs (e.g., CdTe, CdS, CdCoS) and albumin are displayed. The absorption spectra show that adding HSA to colloidal QDs leads to a gradual decrease of absorption and broadening of the exciton structure. The photoluminescence quenching results indicate that the quenching effect of QDs on HSA fluorescence depends on the size and temperature. The nature of quenching is rather static, resulting in forming QD-HSA complexes. The CdTe QD-HSA complexes show chemical stability in a PBS buffer. Furthermore, it is stable in cytoplasm and suitable for cell labeling, tracking, and other bioimaging applications.     

The magnetoelastic interaction of exchange nature

An expression for the energy of the magnetoelastic interaction of the exchange nature in magnetic structures and an analysis of the conditions when it is nonzero is presented. The effect of a magnetic field on these conditions is considered on the example of specific materials of hexagonal structures, and an important role of phase transitions on the magnetic field with the restructuring of the magnetic structure is noted.     

Leptophilic dark matter confronts AMS-02 cosmic-ray positron flux

With the measurement of positron flux published recently by AMS-02 collaboration, we show how the leptophilic dark matter fits the observation. We obtain the percentages of different products of dark matter annihilation that can best describe the flux of high energy positrons observed by AMS. We show that dark matter annihilates predominantly into ττ pair, while both ee and μμ final states should be less than 20%. When gauge boson final states are included, the best branching ratio of needed ττ mode reduces.     

Speedmeter scheme for gravitational-wave detectors based on EPR quantum entanglement

We propose a new implementation of a quantum speed meter QND measurement scheme. It employs two independent optical readouts of the interferometer test masses with different values of the bandwidths and of the optical circulating power, whose outputs have to be combined by an additional beamsplitter. Signals at the two outputs of the beamsplitter are proportional to the position and the velocity of the test masses, respectively. The influence of the position meter-like back action force associated with the position signal can be cancelled using the EPR approach by measuring the amplitude quadrature of the beamsplitter common output.