Materials Literature
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We report the growth and properties of epitaxial MgB2 thin films on (0001) Al2O3 substrates. The MgB2 thin films were prepared by depositing boron films via RF magnetron sputtering, followed by a post-deposition anneal at 850C in magnesium vapor. X-ray diffraction and cross-sectional TEM reveal that the epitaxial MgB2…
Coordinate scaling of each spin density separately is considered in spin density functional theory. A virial theorem relates the spin-scaled correlation energy to the spin-scaled correlation potentials. An adiabatic connection formula expresses energies at different spin interaction strengths in terms of spin scaling.…
We introduce a method for treating soft modes within the analytical framework of the quasiharmonic equation of state. The corresponding double-well energy-displacement relation is fitted to a functional form that is harmonic in both the low- and high-energy limits. Using density-functional calculations and statistical…
A number of evidences suggests that thick-film resistors are close to a metal-insulator transition and that tunneling processes between metallic grains are the main source of resistance. We consider as a minimal model for description of transport properties in thick-film resistors a percolative resistor network, with…
We review results obtained from recent neutron scattering studies of the lead-oxide class of perovskite relaxors PMN and PZN. A ferroelectric soft mode has been identified in PMN at 1100 K that becomes overdamped near 620 K. This is the same temperature at which polar nanoregions (PNR) begin to form, denoted by Td, an…
Electron transfer processes in Debye solvents are studied using a spectral analysis method recently proposed. Spectral structure of a nonadiabatic two-state diffusion equation is investigated to reveal various kinetic regimes characterized by a broad range of physical parameters; electronic coupling, energy bias, reor…
The oxygen-deficient (double) perovskite ${\mathrm{YBaMn}}_{2}{\mathrm{O}}_{5},$ containing corner-linked ${\mathrm{MnO}}_{5}$ square pyramids, is found to exhibit ferrimagnetic ordering in its ground state. In the present work we report generalized-gradient-corrected, relativistic first-principles full-potential dens…
Exact expressions for all the steady-state fields (E, H, D, B) in uniaxial linear media composed of an arbitrary number of layers having arbitrary thicknesses subjected to normal incidence are derived. Generic boundary condition relations in terms of the surface wave impedance are applied at each surface so that field…
Plastic deformation of materials occurs by the motion of defects known as dislocations and disclinations. High-resolution transmission electron microscopy was used to directly reveal the individual dislocations that constitute partial disclination dipoles in nanocrystalline, body-centered cubic iron that had undergone…
Diatoms are encased in an intricately patterned wall that consists of amorphous silica. Species-specific fabrication of this ornate biomineral enables taxonomists to identify thousands of diatom species. The molecular mechanisms that control this nanofabrication and generate the diversity of patterns is not well under…
We study the electronic dispersion in chiral and achiral isolated nanotubes as well as in carbon nanotube bundles. The curvature of the nanotube wall is found not only to reduce the band gap of the tubes by hybridization, but also to alter the energies of the electronic states responsible for transitions in the visibl…
A series of liquid crystalline (LC) homopolymers of poly{11-[4-(4-butylphenylazo)phenoxy]undecyl methacrylate}containing an azobenzene mesogen with different degrees of polymerization were synthesized by using the atom transfer radical polymerization (ATRP) method. The homopolymers were prepared with a range of number…
We report G-band resonance Raman spectra of single-wall carbon nanotubes (SWNTs) at the single-nanotube level. By measuring 62 different isolated SWNTs resonant with the incident laser, and having diameters ${d}_{t}$ ranging between 0.95 nm and 2.62 nm, we have conclusively determined the dependence of the two most in…
The importance and priority of specific micro-structural and mechanical design parameters must be established to effectively engineer scaffolds (biomaterials) that mimic the extracellular matrix (ECM) environment of cells and have clinical applications as tissue substitutes. In this study, three-dimensional (3-D) matr…
Additional functionality can be incorporated into liquid crystalline materials by using phase segregation and self-assembly. Intermolecular interactions such as hydrogen bonding and ionic interactions play key roles in the formation of these complex structures. One-, two-, and three-dimensional phase-segregated struct…
Self-assembly of polymeric supramolecules is a powerful tool for producing functional materials that combine several properties and may respond to external conditions. We illustrate the concept using a comb-shaped architecture. Examples include the hexagonal self-organization of conjugated conducting polymers and the…
Modern crystal engineering has emerged as a rich discipline whose success requires an iterative process of synthesis, crystallography, crystal structure analysis, and computational methods. By focusing on the molecular recognition events during nucleation and growth, chemists have uncovered new ways of controlling the…
We demonstrate that semiconductor nanorods can be used to fabricate readily processed and efficient hybrid solar cells together with polymers. By controlling nanorod length, we can change the distance on which electrons are transported directly through the thin film device. Tuning the band gap by altering the nanorod…
In the crystal structure of the title compound, [Co(C44H28N4)(NO2)]·C6H6, the CoIII atom has a distorted square–pyramidal coordination, with the nitro ligand at the apical position. The Co—N(nitro) bond distance is 1.880 (3) Å.
A series of pyridinium-conjugated oligothiophenes is synthesized electrochemically by nucleophilic substitution of the oligothiophene π-radical cation. The nucleophilic reaction is designed on the basis of high reactivity of the π-radical cation of oligothiophene with various pyridine derivatives as nucleophiles. Whil…