Prediction study of structural and elastic properties under pressure effect of M2SnC (M=Ti, Zr, Nb, Hf)

Using first-principles calculations, we have studied the structural and elastic properties of M₂SnC, with M=Ti, Zr, Nb and Hf. Geometrical optimization of the unit cell is in good agreement with the available experimental data. The effect of high pressures, up to 20 GPa, on the lattice constants shows that the contractions along the a-axis were higher than those along the c-axis. We have observed a quadratic dependence of the lattice parameters versus the applied pressure. The elastic constants and their pressure dependence are calculated using the static finite strain technique. A linear dependence of the elastic stiffnesses on the pressure is found. We derived the bulk and shear moduli, Young's moduli and Poisson's ratio for ideal polycrystalline M₂SnC aggregates. We estimated the Debye temperature of M₂SnC from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of Ti₂SnC, Zr₂SnC, Nb₂SnC, and Hf₂SnC compounds.     

Pressure behaviour and thermal expansion of NiMnSb from first principles calculations

A computational study of the pressure and thermal behaviour of NiMnSb within the framework of density functional theory and the Debye-Grüneisen model is reported. The theoretical values of equilibrium lattice parameter, bulk modulus, its pressure derivative, Debye temperature, Grüneisen constant and coefficient of thermal expansion are estimated from electronic structure calculated by the full-potential nonorthogonal local-orbital minimum basis method (FPLO). The bulk modulus and its pressure derivative have been computed using the Murnaghan form of the equation of states. The volume-temperature dependence was obtained by minimisation of the free energy as a sum of the total energy of the rigid lattice and the free energy of the vibration lattice. The thermal expansion coefficient for the studied NiMnSb, obtained within the Debye theory including anharmonicity, is in good agreement with experimental results.     

Electronic behavior in mats of single-walled carbon nanotubes under pressure

Single-walled carbon nanotubes (SWNTs) have many interesting properties; they may be metallic or semiconducting depending on their diameter and helicity of the graphene sheet. Hydrostatic or quasi-hydrostatic high pressures can probe many electronic features. Resistance-temperature measurements in SWNTs from normal condition and under 0.4 GPa of quasi-hydrostatic pressures reveal a semiconducting-like behavior. From 0.5 to about 2.0 GPa, the resistance changes to a Kondo-like feature due to magnetic impurities used to catalyse the nanotube formation. Above 2.0 GPa, they become metallic and at about 2.4 GPa, the resistance decreases dramatically around 3 K suggesting a superconducting transition.     

Effect of strain-induced electronic topological transitions on the superconducting properties of La 2 - x Sr x CuO 4 thin films

We propose a Ginzburg-Landau phenomenological model for the dependence of the critical temperature on microscopic strain in tetragonal high-T _c cuprates. Such a model is in agreement with the experimental results for LSCO under epitaxial strain, as well as with the hydrostatic pressure dependence of T _c in most cuprates. In particular, a nonmonotonic dependence of T _c on hydrostatic pressure, as well as on in-plane or apical microstrain, is derived. From a microscopic point of view, such results can be understood as due to the proximity to an electronic topological transition (ETT). In the case of LSCO, we argue that such an ETT can be driven by a strain-induced modification of the band structure, at constant hole content, at variance with a doping-induced ETT, as is usually assumed. Received 1st October 2001 and Received in final form 5 December 2001     

Isospin breaking in the vector current of the nucleon

Inclusive electron scattering cross-sections in the quasielastic and resonance regions for few GeV electrons are well represented in terms of scaling functions and scaling variables, the so-called superscaling analysis (SuSA). The concepts of scaling of the first and second kinds and superscaling are discussed, as are several mechanisms which are known to yield scaling violations. Given the high quality of scaling for cross-sections at appropriate kinematics, it is shown how the ideas can be turned around to provide predictions for both charge-changing and neutral current neutrino reactions with nuclei at comparable kinematics.     

Magnetic nanoemulsions as drug delivery system for Foscan: Skin permeation and retention in vitro assays for topical application in photodynamic therapy (PDT) of skin cancer

In this work, we performed the synthesis and in vitro characterization of a new class of drug delivery system (DDS) denominated magnetic nanoemulsion (MNE). The association of colloidal nanoparticles with biocompatible magnetic fluids results in a new DDS for application in photodynamic therapy (PDT) and magnetic hyperthermia treatment. It works in a synergic manner with an expected enhancement in tumor damage after minimum drug doses, based on heat dissipation and/or light photosensitization. For this purpose, we investigated the permeation and retention in vitro model using Foscan^® as a photosensitizer incorporated in MNE using a Franz diffusion cell and a biological skin model in biomimetic conditions.