Materials Literature
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Chromonic liquid crystals are formed by the addition of aromatic molecules such as disodium chromoglycate (cromolyn) to water. In this study, we investigate the addition of salts to the lyotropic nematic phase of cromolyn aqueous solutions. The addition of sodium and potassium salts shifts the isotropic-nematic phase…
We solved the mode-coupling equations for the Kob-Andersen binary mixture using structure factors calculated from Brownian dynamics simulations of the same system. We found, as was previously observed, that the mode-coupling temperature T(c) inferred from simulations is about two times greater than that predicted by t…
We report our recent predictions on the quantum Nernst effect, a novel thermomagnetic effect in the quantum Hall regime. We assume that, when the chemical potential is located between a pair of neighboring Landau levels, edge currents convect around the system. This yields theoretical predictions that the Nernst coeff…
Several static and dynamic properties of liquid silicon near melting have been determined from an orbital free {\em ab-initio} molecular dynamics simulation. The calculated static structure is in good agreement with the available X-ray and neutron diffraction data. The dynamical structure shows collective density exci…
Thin films of Sm0.5Ca0.5MnO3 manganites with charge ordering (CO) properties and colossal magnetoresistance were synthesized by pulsed laser deposition technique on (100)-SrTiO3 and (100)-LaAlO3 substrates. We first compare the structural modifications as function of the substrate and film thickness. Secondly, measuri…
Corrole is one of the first examples of porphyrin analogs reported in the literature. This class of compounds has received a great attention, because of their promising exploitation in different fields, ranging from medicine to material chemistry. Among them, corrole can be considered the prototypical example of contr…
The conversion processes of Ge-related point defects triggered in amorphous SiO2 by 4.7eV laser exposure were investigated. Our study has focused on the interplay between the (=Ge•-H) H(II) center and the twofold coordinated Ge defect (=Ge••). The former is generated in the post-irradiation stage, while the latter dec…
First principles molecular dynamics simulations have been performed for the liquid-vapor interfaces of liquid Li, Mg, Al and Si. We analize the oscillatory ionic and valence electronic density profiles obtained, their wavelengths and the mechanisms behind their relative phase-shift.
It has been found that aliovalent-substituted $\mathrm{Bi}\mathrm{Fe}{\mathrm{O}}_{3}\text{\ensuremath{-}}\mathrm{Pb}\mathrm{Ti}{\mathrm{O}}_{3}$-based polycrystalline materials have significantly enhanced multiferroic properties. Relative to unmodified $\mathrm{Bi}\mathrm{Fe}{\mathrm{O}}_{3}$, our results for modifie…
Photoinduced electron transfer from the valence band of nanocrystalline NiO, a p-type semiconductor, to an excited bound dye, coumarin 343, and the subsequent recombination have been measured by femtosecond transient absorbance spectroscopy probing with white light. It was found that both processes are nonexponential.…
We report on the growth and characterization of ferromagnetic Gd-doped EuO thin films. We prepared samples with Gd concentrations up to 11% by means of molecular beam epitaxy under distillation conditions, which allows a very precise control of the doping concentration and oxygen stoichiometry. Using soft x-ray magnet…
This work reports on the thermal stability of two amorphous CoFeB layers coupled antiferromagnetically via a thin Ru interlayer. The saturation field of the artificial ferrimagnet which is determined by the coupling, J, is almost independent on the annealing temperature up to more than 300 degree C. An annealing at mo…
This work reports on the magnetic interlayer coupling between two amorphous CoFeB layers, separated by a thin Ru spacer. We observe an antiferromagnetic coupling which oscillates as a function of the Ru thickness x, with the second antiferromagnetic maximum found for x=1.0 to 1.1 nm. We have studied the switching of a…
Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate experimentally. We describe a multiscale method for the simulation of such systems in…
Uniqueness of effective interaction defined in an extension of the Kohn-Sham theory is proved, if the model with a non-degenerate ground state exists and to reproduce a correlation function as well as the single-particle density of an electron system. The two-body interaction term is regarded as a Hubbard-type short r…
A crystallization screening process is presented that was developed for a small academic laboratory. Its underlying concept is to combine sparse-matrix screening with systematic screening in a minimum number of crystallization conditions. The sparse-matrix screen is the cherry-picked combination of conditions from the…
We investigated the preparation of bulk dense nanocrystalline BaTiO 3 and Ni–Cu–Zn ferrite ceramics using an unconventional two‐step sintering strategy, which offers the advantage of not having grain growth while increasing density from about 75% to above 96%. Using nanosized powders, dense ferrite ceramics with a gra…
Monolayer graphite films, or graphene, have quasiparticle excitations that can be described by (2+1)-dimensional Dirac theory. We demonstrate that this produces an unconventional form of the quantized Hall conductivity sigma(xy) = -(2e2/h)(2n+1) with n = 0, 1, ..., which notably distinguishes graphene from other mater…
The magnetocaloric effect (MCE) is a very important parameter for researching and developing efficient magnetic refrigerators. This paper discusses and compares the characteristics of direct and indirect measurement methods for MCE. A direct measurement setup has been designed and developed for MCE. A magnetic field s…
Small ${(\mathrm{Be}{\mathrm{B}}_{2})}_{n}$ clusters ($n=1--6$ and 8) as well as $\mathrm{Be}{\mathrm{B}}_{2}$ nanotubes and cages ${(\mathrm{Be}{\mathrm{B}}_{2})}_{n}$, with $n=10$, 12, 15, 18, and 30, have been studied using density functional theory. These nanostructures strongly resemble the ones formed by carbon,…