Materials Literature
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We investigate the structural and vibrational properties of glassy B2O3 using first-principles molecular dynamics simulations. In particular, we determine the boroxol rings fraction f for which there is still no consensus in the literature. Two numerical models containing either a low or a high level of boroxol rings…
In order to provide an accurate theoretical description of current density voltage (J-V) characteristics of an organic heterojunction device over a wide range of electric fields at various temperatures, it is proposed that an accumulation of charge carriers at the heterojunction will lead to a reduction in the barrier…
The distribution of magnetic domain pinning fields was determined in ferromagnetic GaMnAs films using the angular dependence of the planar Hall effect. A major difference is found between the pinning field distribution in as-grown and in annealed films: the former showing a strikingly narrower distribution than the la…
We explore the role of Mo in Fe:Mo nanocatalyst thermodynamics for low-temperature chemical-vapor deposition growth of single-walled carbon nanotubes (SWCNTs). By using the size-pressure approximation and ab initio modeling, we prove that for both Fe-rich ($\ensuremath{\sim}80%$ Fe or more) and Mo-rich ($\ensuremath{\…
Raman spectroscopy was used to demonstrate that the lattice dynamics of SrTiO 3 (STO) nanoparticles strongly depends on their microstructure, which is in turn determined by the synthetic approach employed. First-order Raman modes are observed at room temperature in STO single-crystalline nanocubes with average edge le…
Inelastic neutron scattering has been used to determine the microscopic Hamiltonian describing two high-spin variants of the high-anisotropy Mn$_6$ nanomagnet. The energy spectrum of both systems is characterized by the presence of several excited total-spin multiplets partially overlapping the S=12 ground multiplet.…
Using a model Hamiltonian, we discuss how we could interpret data obtained from transition metal $K$-edge resonant inelastic x-ray scattering (RIXS) experiments. By analyzing the creation of valence excitations from the screening of the core hole and calculating corresponding RIXS spectra for metals and insulators, we…
We propose a mechanism of energy relaxation for carriers confined in a non-polar quantum dot surrounded by an amorphous polar environment. The carrier transitions are due to their interaction with the oscillating electric field induced by the local vibrations in the surrounding amorphous medium. We demonstrate that th…
The correlation between the dielectric and magnetic properties is investigated on the triangular-lattice antiferromagnets ACrO2 (A=Cu, Ag, Li, or Na) with a 120-degree spiral structure. For the A=Cu and Ag compounds with a delafossite structure, the ferroelectric polarization emerges with a spiral-spin order, implying…
We report the H2 uptake properties of six covalent organic frameworks (COFs) from first-principles-based grand canonical Monte-Carlo simulations. The predicted H2 adsorption isotherm is in excellent agreement with the only available experimental result (3.3 vs 3.4 wt % at 50 bar and 77 K for COF-5), also reported here…
Applying an electrical field to a polar polymer may induce a large change in the dipolar ordering, and if the associated entropy changes are large, they can be explored in cooling applications. With the use of the Maxwell relation between the pyroelectric coefficient and the electrocaloric effect (ECE), it was determi…
Spin-glass-like aging, showing rejuvenation upon cooling and a hole in susceptibility vs temperature at the aging temperature on warming, was found in the relaxor ferroelectric ${({\text{PbMg}}_{1/3}{\text{Nb}}_{2/3}{\text{O}}_{3})}_{0.92}{({\text{PbTiO}}_{3})}_{0.08}$ (PMN-PT 8%). The magnitude and form of the aging…
Large quantity of free-standing ZnO nanorods and nanowalls were synthesized at low temperature of below 100 degrees C using zinc acetate, zinc nitrate hexahydrate, and hexamethylenetetramine by using a simple aqueous solution method. The general morphology of the grown ZnO nanostructures which include nanorods and nan…
The present paper considers biaxial nematogenic lattice models, involving particles of D2h symmetry, whose centers of mass are associated with a three-dimensional simple-cubic lattice. The pair potential is isotropic in orientation space and restricted to nearest neighbors. Let two orthonormal triads define orientatio…
Nano-structural features were introduced to ultrafine cellulose acetate (CA) fibers by electrospinning of its mixtures with either poly(vinyl pyrrolidone) PVP or beta-cyclodextrin (beta-CD) in DMF, followed by dissolution of the added PVP or beta-CD. The presence of the charge-holding PVP enabled fiber formation from…
We have performed extensive and systematic ab initio calculations to substantiate a recently proposed generalized electron counting (GEC) rule that governs the rich patterns of compound semiconductor reconstruction induced by metal adsorption. In this rule, the metal adsorbates serve as an electron bath, either donati…
For cholesteric and chiral smectic liquid crystals a rotation of the helical superstructure can be induced for suitable boundary conditions for external fields such as temperature gradients and electric fields: the Lehmann effect. Here we predict that the inverse effect can lead to a pump for particles and ions on a l…
We describe here a 50-year-old Japanese man with nephrogenic systemic fibrosis. He had been suffering from chronic renal insufficiency and had been treated with haemodialysis. He had undergone magnetic resonance angiography using gadodiamide 7 years previously. One month after magnetic resonance angiography, he noted…
Previously, we reported the synthesis of stable gold nanorods with higher aspect ratio (approximately 15-20) and more enhanced uniformity by a modified seed mediated growth approach using a binary surfactant system consisting of CTAB and Pluronic F-127. For the in vivo application of gold nanorods, the removal of CTAB…
The phase behavior of symmetric ABA triblock copolymers containing a semiflexible midblock is studied by lattice Monte Carlo simulation. As the midblock evolves from a fully flexible state to a semiflexible state in terms of increase in its persistence length, different phase behaviors are observed while cooling the s…