Materials Literature
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We explore polaronic quantum transport in three-dimensional models of disordered organic crystals with strong coupling between electronic and vibrational degrees of freedom. By studying the polaron dynamics in a static disorder environment, temperature dependent mobilities are extracted and found to exhibit different…
We compute the shot noise in ballistic and disordered Fe/MgO/Fe tunnel junctions by a wave function-matching method. For tunnel barriers with no more than 5 atomic layers we find a suppression of the Fano factor as a function of the magnetic configuration. For thicker MgO barriers the shot noise is suppressed up to a…
We predict a transition to metallicity when a sufficient amount of disorder is induced in graphene. Calculations were performed by means of a first-principles stochastic quench method. The resulting amorphous graphene can be seen as nanopatches of graphene that are connected by a network of disordered small and large…
Recent experiments [W. Decelle et al., Phys. Rev. Lett. 102, 027203 (2009)] have discovered ultrafast propagation of spin avalanches in crystals of nanomagnets, which is 3 orders of magnitude faster than the traditionally studied magnetic deflagration. The new regime has been hypothetically identified as magnetic deto…
Hemp fiber composites with recycled high-density polyethylene matrix were prepared in various compositions ranging from 20 to 40% of fiber volume fraction. The fiber–matrix interface was improved using 5% by weight NaOH-treated hemp fiber in each composite system. The surface morphology and chemical compound of hemp f…
Gold-substrate interaction is essential in gold-catalyzed organic transformations. This study uses high-level coupled cluster calculations with core-valence correlation and complete basis set (CBS) limit extrapolation as a reference, for assessing the performance of popular density functional theory (DFT) approximatio…
One of the most interesting features of graphene is the rich physics set up by the various nanostructures it may adopt. The planar structure of graphene makes this material ideal for patterning at the nanoscale. The breathtakingly fast evolution of research on graphene growth and preparation methods has made possible…
Single-crystalline Bi 2 Fe 4 O 9 nanocrystals (NCs) of various sizes (from 78 to 14 nm), synthesized using the sol–gel method, exhibit size-dependent magnetic properties, which can be attributed to the uncompensated spins on the surface of the antiferromagnetic NCs. These tunable magnetic properties have a profound si…
Nanogels based on the polymers of galactosylated chitosan-graft-poly (N-isopropylacrylamide) (Gal-CS-g-PNIPAm) were used as carriers of oridonin (ORI) for tumor targeting. Three ORI-loaded nanogels with various degrees of galactose substitution were prepared, and their characteristics were evaluated. The release behav…
We present first-principles calculations of the structural phase behavior of the [1:1] ${\mathrm{PbTiO}}_{3}/{\mathrm{PbZrO}}_{3}$ superlattice and the ${\mathrm{PbTiO}}_{3}$ and ${\mathrm{PbZrO}}_{3}$ parent compounds as a function of in-plane epitaxial strain. A symmetry analysis is used to identify the phases and c…
Using the density functional theory, we perform a full atomic relaxation of the bulk ferrite with 12.5%-concentration of monoatomic interstitial Cr periodically located at the edges of the bcc Fe$_α$ cell. We show that structural relaxation in such artificially engineered alloys leads to significant atomic displacemen…
Motivated by an increasing demand for coherent data that can be used for selecting materials with properties tailored for specific application requirements, we studied elastic response of nine binary early transition metal nitrides (ScN, TiN, VN, YN, ZrN, NbN, LaN, HfN, and TaN) and AlN. In particular, single crystal…
We investigate the high-pressure phase transitions in BiFeO${}_{3}$ by single-crystal and powder x-ray diffraction, as well as single-crystal Raman spectroscopy. Six phase transitions are reported in the 0--60-GPa range. At low pressures, four transitions are evidenced at 4, 5, 7, and 11 GPa. In this range, the crysta…
Using an empirical pseudopotential description of electron states and an adiabatic bond charge model for phonon states in bulk silicon, we theoretically investigate two-photon indirect optical injection of carriers and spins and two-color coherent control of the motion of the injected carriers and spins. For two-photo…
We present observations of the formation of plate-like snow crystals that provide evidence for an edge-enhancing crystal growth instability. This instability arises when the condensation coefficient describing the growth of an ice prism facet increases as the width of the facet becomes narrower. Coupled with the effec…
We have synthesized highly oxygen deficient HfO$_{2-x}$ thin films by controlled oxygen engineering using reactive molecular beam epitaxy. Above a threshold value of oxygen vacancies, p-type conductivity sets in with up to 6 times 10^{21} charge carriers per cm3. At the same time, the band-gap is reduced continuously…
Polarized small-angle neutron scattering studies of single-crystalline multiferroic ${\mathrm{BiFeO}}_{3}$ reveal a long-wavelength spin density wave generated by $\ensuremath{\sim}1\ifmmode^\circ\else\textdegree\fi{}$ spin canting of the spins out of the rotation plane of the antiferromagnetic cycloidal order. This s…
We report a highly sensitive optical imaging technology using surface-enhanced Raman scattering (SERS)-fluorescence dual modal nanoprobes (DMNPs). Fluorescence microscopy is a well-known imaging technique that shows specific protein distributions within cells. However, most currently available fluorescent organic dyes…
Early History, Peter H. Kes The Discovery and Early History of Superconductivity, Rudolf de Bruyn Ouboter, Dirk van Delft, and Peter H. Kes The Historical Context of Josephson's Discovery, A.B. Pippard Theory, Jan Zaanen Ginzburg-Landau Equations, V.M. Vinokur and T.I. Baturina The Emergence of BCS, David Pines Theory…
The new program ANODE estimates anomalous or heavy-atom density by reversing the usual procedure for experimental phase determination by methods such as single- and multiple-wavelength anomalous diffraction and single isomorphous replacement anomalous scattering. Instead of adding a phase shift to the heavy-atom phase…