Materials Literature
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The equilibrium chemical strains induced by the oxygen hyperstoichiometry variations in mixed-conducting La 2 Ni 1 - x M x O 4+ δ (M = Fe, Co, Cu; x = 0−0.2) with K 2 NiF 4 -type structure, were studied by controlled-atmosphere dilatometry at 923−1223 K in the oxygen partial pressure range 5 × 10 - 4 to 0.7 atm. In co…
Hollow silica nanotubes with tunable dimensions have been synthesized by condensation of tetraethoxysilane (TEOS) on peptide-amphiphile nanofiber templates followed by calcination. Peptide-amphiphile nanofibers direct silica mineralization by providing nucleation sites and catalyze silica polymerization at their surfa…
Atomic Compton profiles (CPs) are a very important property which provide us information about the momentum distribution of atomic electrons. Therefore, for CPs of heavy atoms, relativistic effects are expected to be important, warranting a relativistic treatment of the problem. In this paper, we present an efficient…
A theoretical analysis of inelastic electron tunneling spectroscopy (IETS) experiments conducted on molecular junctions are presented, where the second derivative of the current with respect to voltage is usually plotted as a function of applied bias. Within the nonperturbative computational scheme, adequate for arbit…
Ethyl-hexyl substituted polyfluorene (PF) with its high level of molecular disorder can be described very well by one-carrier space-charge-limited conduction for a discrete set of trap levels with energy $\sim$ 0.5 eV above the valence band edge. Sweeping the bias above the trap-filling limit in the as-is polymer gene…
We compute the c/a lattice strain versus temperature for nonmagnetic hcp iron at high pressures using both first-principles linear response quasiharmonic calculations based on the full potential linear-muffin-tin-orbital (LMTO) method and the particle-in-cell (PIC) model for the vibrational partition function using a…
Polystyrene-coated gold nanoparticles (molecular weight ( M n ) of PS ∼1300 g/mol, average particle diameter d (core + shell) ∼ 9.2 ± 2.2 nm, corresponding to a high areal chain density of PS) are incorporated into symmetric poly(styrene- b -2 vinylpyridine) diblock copolymers with total M n ∼ 60 000−380 000 g/mol at…
Reaction mechanisms for the interactions between CeO(2)(111) and (110) surfaces are investigated using periodic density functional theory (DFT) calculations. Both standard DFT and DFT+U calculations to examine the effect of the localization of Ce 4f states on the redox chemistry of H(2)-CeO(2) interactions are describ…
RuO 2 · x H 2 O nanoparticulates in different crystal sizes with various water contents were prepared via a hydrothermal synthesis route, successfully demonstrating the independent control of crystal size and water content of RuO 2 · x H 2 O. The crystalline and hydrous nature of hydrothermally derived RuO 2 · x H 2 O…
Using extensive state-of-the-art experiments over a wide range of synthesis parameters, such as the temperature and concentrations of different reactants, we establish qualitatively different growth kinetics for ZnO nanocrystals compared to all growth kinetics of semiconductor nanocrystals, including ZnO, discussed so…
The thermal stability of functionalized Vulcan XC72R powders and the chemical species liberated upon their heat treatment in air and nitrogen were investigated by a series of physicochemical techniques. First, Vulcan was modified by a “one pot” synthesis with 4-nitrophenyl, p -azobenzene, and benzene groups by spontan…
To verify the exact underlying mechanism of ultrafast vortex-core reversal as well as the vortex state stability we conducted numerical calculations of the dynamic evolution of magnetic vortices in Permalloy cylindrical nanodots under an oscillating in-plane magnetic field over a wide range of the frequency and amplit…
Temperature dependent measurements of the resistivity on RuIn$_3$ single crystals show a semiconducting behaviour, in contrast to previously published results. In the high temperature range the semiconducting gap was measured to be $0.4-0.5$eV. We observe an anisotropy of the resistivity along [110] and [001] orientat…
We describe the effective Lorentz forces on the ions of a generic insulating system in an magnetic field, in the context of Born-Oppenheimer ab-initio molecular dynamics. The force on each ion includes an important contribution of electronic origin, which depends explicitly on the velocity of all other ions. It is for…
A lyotropic ferrocolloid is synthesized by mixing of a cationic ferrofluid and potassium laurate/1-decanol/water ternary solution. Conditions of existence of a nematic phase in this mixture, other mesophases, and their phase diagrams in the vicinity of the nematic one are obtained and characterized quantitatively. Ins…
The effect of the fractal clusters of a normal phase, which act as pinning centers, on the dynamics of magnetic flux in percolative type-II superconductor is considered. The main features of these clusters are studied in detail: the cluster statistics is analyzed; the fractal dimension of their boundary is estimated;…
The one-orbital model for manganites with cooperative phonons and superexchange coupling JAF is investigated via large-scale Monte Carlo simulations. The results for two orbitals are also briefly discussed. Focusing on the electron density n=0.75, a regime of competition between ferromagnetic metallic and charge-order…
The deconvolution algorithm for measuring distribution of space charge under dc by the pressure wave propagation (PWP) method is studied in this paper. A new Fredholm integral equation of first kind, including a space charge distribution without a partial differential operator is presented. Numerical methods based on…
Geometrical constructions, such as the tangent construction on the molar free energy for determining whether a particular composition of a solution, is stable, are related to similar tangent constructions on the orientation-dependent interfacial energy for determining stable interface orientations and on the orientati…
Photoluminescence (PL) properties of materials containing transition-metal ions depend on a variety of structural factors such as electronic structure, site symmetry and neighbouring atoms. These factors play a crucial role for the occurrence PL i.e. the PL quantum yield. This work investigates different mechanisms le…