Non-equilibrium dynamics for impurities in semiconductors

This paper summarizes the ‘first-principles’ calculations of the vibrational properties of impurities, which are critical to the optical identification of defects. The issue of temperature control for non-equilibrium molecular dynamics (NEMD) is discussed. Applications of NEMD include the calculations of the temperature-dependence of vibrational lifetimes and of the thermal conductivity of semiconductors as a function of their impurity content.     

Statics and dynamics of adhesion between two soap bubbles

An original set-up is used to study the adhesive properties of two hemispherical soap bubbles put into contact. The contact angle at the line connecting the three films is extracted by image analysis of the bubbles profiles. After the initial contact, the angle rapidly reaches a static value slightly larger than the standard 120^° angle expected from Plateau rule. This deviation is consistent with previous experimental and theoretical studies: it can be quantitatively predicted by taking into account the finite size of the Plateau border (the liquid volume trapped at the vertex) in the free energy minimization. The visco-elastic adhesion properties of the bubbles are further explored by measuring the deviation Δθ_d(t) of the contact angle from the static value as the distance between the two bubbles supports is sinusoidally modulated. It is found to linearly increase with Δr _c/r _c , where r_c is the radius of the central film and Δr _c the amplitude of modulation of this length induced by the displacement of the supports. The in-phase and out-of-phase components of Δθ_d(t) with the imposed modulation frequency are systematically probed, which reveals a transition from a viscous to an elastic response of the system with a crossover pulsation of the order 1rad · s^-1. Independent interfacial rheological measurements, obtained from an oscillating bubble experiment, allow us to develop a model of dynamic adhesion which is confronted to our experimental results. The relevance of such adhesive dynamic properties to the rheology of foams is briefly discussed using a perturbative approach to the Princen 2D model of foams.     

Structural and electrical transport properties of ZnxFe3−xO4 thin film deposited on Si (1 1 1) by pulsed-laser deposition

Polycrystalline thin films of Fe_3−xZn_xO₄ (x = 0.0, 0.01 and 0.02) were prepared by pulsed-laser deposition technique on Si (1 1 1) substrate. X-ray diffraction studies of parent as well as Zn doped magnetite show the spinel cubic structure of film with (1 1 1) orientation. The order–disorder transition temperature for Fe₃O₄ thin film with thickness of 150 nm are at 123 K (Si). Zn doping leads to enhancement of resistivity by Zn²⁺ substitution originates from a decrease of the carrier concentration, which do not show the Verwey transition. The Raman spectra for parent Fe₃O₄ on Si (1 1 1) substrate shows all Raman active modes for thin films at energies of T_2g¹, T_2g³, T_2g², and A_1g at 193, 304, 531 and 668 cm⁻¹. It is noticed that the frequency positions of the strongest A_1g mode are at 668.3 cm⁻¹, for all parent Fe₃O₄ thin film shifted at lower wave number as 663.7 for Fe_2.98Zn_0.02O₄ thin film on Si (1 1 1) substrate. The integral intensity at 668 cm⁻¹ increased significantly with decreasing doping concentration and highest for the parent sample, which is due to residual stress stored in the surface.     

Altered Phase Interactions between Spontaneous Blood Pressure and Flow Fluctuations in Type 2 Diabetes Mellitus: Nonlinear Assessment of Cerebral Autoregulation

Cerebral autoregulation is an important mechanism that involves dilatation and constriction in arterioles to maintain relatively stable cerebral blood flow in response to changes of systemic blood pressure. Traditional assessments of autoregulation focus on the changes of cerebral blood flow velocity in response to large blood pressure fluctuations induced by interventions. This approach is not feasible for patients with impaired autoregulation or cardiovascular regulation. Here we propose a newly developed technique—the multimodal pressure-flow (MMPF) analysis, which assesses autoregulation by quantifying nonlinear phase interactions between spontaneous oscillations in blood pressure and flow velocity during resting conditions. We show that cerebral autoregulation in healthy subjects can be characterized by specific phase shifts between spontaneous blood pressure and flow velocity oscillations, and the phase shifts are significantly reduced in diabetic subjects. Smaller phase shifts between oscillations in the two variables indicate more passive dependence of blood flow velocity on blood pressure, thus suggesting impaired cerebral autoregulation. Moreover, the reduction of the phase shifts in diabetes is observed not only in previously-recognized effective region of cerebral autoregulation (<0.1 Hz), but also over the higher frequency range from ∼0.1 to 0.4 Hz. These findings indicate that type 2 diabetes mellitus alters cerebral blood flow regulation over a wide frequency range and that this alteration can be reliably assessed from spontaneous oscillations in blood pressure and blood flow velocity during resting conditions. We also show that the MMPF method has better performance than traditional approaches based on Fourier transform, and is more suitable for the quantification of nonlinear phase interactions between nonstationary biological signals such as blood pressure and blood flow.     

Measurement of hard X-ray coherence in the presence of a rotating random-phase-screen diffuser

A suitably large coherence area is important in coherent X-ray optics, when using techniques such as interferometry or phase contrast imaging (PCI). The work done by Suzuki using a prism interferometer to measure X-ray coherence at 12.4 keV [1] is here extended to consider the use of a diffuser at the bio-medical imaging energy of 25 keV. In order to achieve a broader, more even X-ray field and eliminate speckle, a spinning piece of paper may be used as a rotating random-phase screen to diffuse the hard X-ray beam, but this will concomitantly decrease the magnitude of the complex degree of second-order coherence. We also study the effect of source size and source-to-sample distance on coherence, where imaging area and required flux must be considered. Coherence measurements at the 20XU beamline at the SPring-8 synchrotron are compared to results from wave-optical computer modelling. These show that while the diffuser will decrease the magnitude of the complex degree of coherence, further free-space propagation will lessen this effect. In the design of an experiment, the collimating slit size and use of a diffuser must therefore be balanced with distance from the source, in order to maximise coherence while maintaining the desired field of view and exposure time.     

Improving surfactant grafting in magnetic colloids

The grafting number of surfactant coating on magnetite nanoparticles in a magnetic colloid (magnetic fluid), defined as the number of surfactant molecules adsorbed per surface area of nanoparticles, was successfully obtained from the atomic absorption spectroscopy and transmission electron microscopy. We found that the increases of grafting number with the molar concentration of surfactant and the adsorption temperature can be quantitatively measured, making it possible to produce well controlled, stable magnetic colloids that are precursors for many magnetic nanostructures.     

Crystal and magnetic structure of single-crystal La<Subscript>1-x</Subscript><Emphasis Type="Bold">Sr</Emphasis><Subscript>x</Subscript><Emphasis Type="Bold">MnO</Emphasis><Subscript>3</Subscript><Emphasis Type="Bold">(x ≈ 1/8)</Emphasis>

A neutron powder diffraction (NPD) study on the crystal and magnetic structure of a crushed La_1-xSr_xMnO₃ (x ≈ 1/8) single crystal has been performed. The sample belongs to orthorhombic (Pnma, O) above the Jahn-Teller (JT) transition temperature (T_JT) and monoclinic (P12₁/c1, M^′) in the JT regime. We have also refined the NPD data below the charge/orbital ordering (CO/OO) temperature (T_CO/OO) with a monoclinic (P12₁/c1, M^′′) model because the experimental resolution was insufficient to clearly identify a triclinic structure. The refined lattice parameters show an obvious breathing-mode distortion between T_CO/OO and T_JT, accompanied by a large deviation of the monoclinic angle β from 90°, signifying a very strong cooperative JT distortion. A ferromagnetic (FM) moment of 3.43(5)μ _B/Mn besides an A-type antiferromagnetic (A-AFM) moment of 0.54(2) μ _B/Mn is directed mainly along the b axis in P12₁/c1 symmetry at 5 K. With increasing temperature, the A-AFM domains transform into FM ones above ~100 K and the FM spin orientation turns from the b to the c axis in crystallographic b-c plane below T_c = 187(1) K. The magnetization measurements show typical anomalies around T_CO/OO and T_JT. The measured saturation moment of 3.9(1)μ _B/Mn at 70 kOe and 5 K is well consistent with the sum 3.97(5)μ _B/Mn of the refined FM and A-AFM moments at 5 K, implying the A-AFM spins are aligned in field direction at 70 kOe. The applied magnetic field can affect the paramagnetic insulating (PMI) state in the range of magnetic polarons. Based on the size of JT distortion and the bond-valence sums (BVS’s), the CO/OO phenomenon is being discussed.     

Properties of the Set of Extreme Solutions for a Class of Nonlinear Second-Order Evolution Inclusions

We establish the existence of extreme solutions for a class of nonlinear second-order evolution inclusions with a nonconvex right-hand side defined on an evolution triple of Banach spaces. Then we show that extreme solutions which belong to the solution set of the original system are in fact dense and codense in the solution set of a system with a convexified right-hand side. The necessary and sufficient conditions for closedness of the solution set for the original system in an appropriate spaces of functions are given as well. Finally, an example of a nonlinear hyperbolic distributed parameter system is worked out in detail.     

Ultra‐incompressible and hard technetium carbide and rhenium carbide: First‐principles prediction

Using density functional theory, the author predicts that the compounds ReC and TcC with the hexagonal WC‐like structure are ultra‐incompressible and hard materials. This is concluded from the very large bulk and shear moduli. The phonon dispersion reveals no soft modes indicating the stability of the two materials. The calculated density of states shows that ReC and TcC are metallic. The structural and elastic properties of OsC, IrC, and PtC with hexagonal and cubic structure are also investigated for comparison. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)