Materials Literature
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Bulk Bi2Te3 is known to be a topological insulator. We investigate surface states of Bi2Te3(111) thin films using density-functional theory including spin-orbit coupling. We construct a method to unambiguously identify surface states of thin film topological insulators. Applying this method for one to six quintuple la…
Frustrated arrays of interacting single-domain nanomagnets provide important model systems for statistical mechanics, because they map closely onto well-studied vertex models and are amenable to direct imaging and custom engineering. Although these systems are manifestly athermal, we demonstrate that the statistical p…
The origin of the functional properties of complex oxide superlattices can be resolved using time-resolved synchrotron x-ray diffraction into contributions from the component layers making up the repeating unit. The CaTiO3 layers of a CaTiO3/BaTiO3 superlattice have a piezoelectric response to an applied electric fiel…
We extend the Wolf direct, pairwise r^(-1) summation method with spherical truncation to dipolar interactions in silica. The Tangney-Scandolo interatomic force field for silica takes regard of polarizable oxygen atoms whose dipole moments are determined by iteration to a self-consistent solution. With Wolf summation,…
Intrinsically conducting polymers are of great interest for a large number of applications. But among the major drawbacks are their low solubility in common solvents and their poor mechanical properties. Elaboration of composites associating a matrix, bringing its mechanical properties, and polyaniline, as the conduct…
The onset of crystal nucleation was studied for seeded semibatch experiments in aqueous solutions in which either the feed rate, the seed size, or seed amount was varied. The results of these experiments show that the nucleation behavior of polycrystalline vaterite features striking similarities with monocrystalline p…
Enhanced piezoresponse force microscopy was used to study flux closure vortexlike structures of 90° ferroelastic domains at the nanoscale in thin ferroelectric lead zirconium titanate (PZT) films. Using an external electric field, a vortexlike structure was induced far away from a grain boundary, indicating that physi…
A theory for the relation between the spin polarization and luminescence in silicon is presented. The theory provides intuitive relations for phonon-assisted optical transitions between the conduction and valence band edges. It is shown that an opposite behavior of longitudinal and transverse optical phonon-assisted t…
A new development in small-angle neutron scattering with polarization analysis allows us to directly extract the average spatial distributions of magnetic moments and their correlations with three-dimensional directional sensitivity in any magnetic field. Applied to a collection of spherical magnetite nanoparticles 9.…
A Gd(III)-DOTA-like complex bearing two aliphatic chains on adjacent acetic arms was designed, synthesized, and compared with its analogous monofunctionalized complex. A 1/T(1) NMR relaxometric study of the two amphiphilic complexes incorporated into micelles and liposomes showed an unprecedented relaxivity enhancemen…
Applying a generalized Koopmans condition to recover the linear behavior of the energy with respect to the fractional occupation number, we find that substitutional nitrogen $({\text{N}}_{\text{O}})$ in ZnO is a deep acceptor with an ionization energy of 1.6 eV, which is prohibitively large for $p$-type conductivity.…
We report an investigation on CO oxidation catalyzed by Au(8) or Pt(4) clusters on defective graphene using first-principles approach based on density functional theory. The simplest single-carbon-vacancy defect on graphene was found to play an essential role in the catalyzed chemical reaction of CO oxidation. When su…
We numerically investigate the Josephson transport through ferromagnetic insulators (FIs) by taking into account its band structure. By use of the recursive Green's function method, we found the formation of the pi junction in the case of the fully spin-polarized FI (FPFI), e.g., La$_2$BaCuO$_5$. Moreover, the 0-pi tr…
We have performed a systematic magneto-optical Kerr spectroscopy study of GaMnAs with varying Mn densities as a function of temperature, magnetic field, and photon energy. Unlike previous studies, the magnetization easy axis was perpendicular to the sample surface, allowing us to take remanent polar Kerr spectra in th…
By the first-principles electronic structure calculations, we find that energetically the most favorable cleaved $A{\text{Fe}}_{2}{\text{As}}_{2}(001)$ surface is $A$-terminated with either $\sqrt{2}\ifmmode\times\else\texttimes\fi{}\sqrt{2}$ or $1\ifmmode\times\else\texttimes\fi{}2$ order. For ${\text{BaFe}}_{2}{\tex…
The solid-liquid interface free energy γsl is a key parameter controlling nucleation and growth during solidification and other phenomena. There are intrinsic difficulties in obtaining accurate experimental values, and the previous approaches to compute γsl with atomistic simulations are computationally demanding. We…
We establish a novel mechanism of stripe formation in doped systems with alternating $t_{2g}$ orbital order --- the stripe takes the form of a ferro-orbitally ordered domain wall separating domains with staggered order and allowing for deconfined motion of holes along the stripe. At a finite level of hole concentratio…
We have investigated plasma-surface interactions with molecular dynamics (MD) simulations. It, however, is high cost computation and is limited to simulations for materials of nanometer order. In order to overcome the limitation, a complementary model based on binary collision approximation (BCA) can be established. W…
The functionalization of pH-sensitiveness and cellular targeting is a promising strategy to fabricate drug delivery systems with high efficiency, high selectivity and low toxicity. In this paper, a poly(l-glutamic acid) dendrimer based drug delivery system with both pH-sensitive and targeting functions is reported. Po…
Understanding the nanoparticle-cell interaction is critical for the safe development of nanomaterials. Herein, we explore the impact of three metal oxide nanoparticles, nonporous Stober SiO(2), mesoporous SiO(2), and nonporous anatase TiO(2) nanoparticles, on primary culture mast cells. Using transmission electron mic…