Materials Literature
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Spider silks are renowned for their excellent mechanical properties and biomimetic and industrial potentials. They are formed from the natural refolding of water-soluble fibroins with alpha-helical and random coil structures in silk glands into insoluble fibers with mainly beta-structures. The structures of the fibroi…
The dynamical properties of ferroelectric perovskites have typically been classified as being either of order-disorder or displacive type. Here we show that this simple scheme is not generally applicable but that the generic and intrinsic properties of this material class always combine both aspects. Important in this…
Single crystals of pure and various amount of L-lysine doped KDP crystals were grown from aqueous solution. The doping of L-lysine was confirmed by CHN analysis and FT-IR spectroscopy. Powder XRD was carried out to assess the single phase nature of the samples. The effect of doping on thermal stability of the crystals…
The development of ammonia borane (AB) as a promising hydrogen storage medium depends upon the ability to reversibly release H(2) from the system. We use density functional theory to investigate the mechanism of the catalytic dehydrogenation of AB by Ni N-heterocyclic carbene (NHC) complexes, which we show proceeds th…
Transverse surface plasmon resonances (SPR) in Au-Ag and Ag-Au core-shell structure nanowires have been investigated by means of quasi-static theory. There are two kinds of SPR bands resulting from the outer surface of wall metal and the interface between core and wall metals, respectively. The SPR corresponding to th…
We present the results of an investigation of both the magnetic and structural phase transitions in a high quality single crystalline sample of the undoped iron pnictide compound ${\text{BaFe}}_{2}{\text{As}}_{2}$. Both phase transitions are characterized via neutron diffraction measurements which reveal simultaneous,…
We report a computer-simulation study of the equilibrium phase diagram of a three-dimensional system of particles with a repulsive-shoulder potential. The phase diagram was obtained using free-energy calculations. At low temperatures, we observe a number of distinct crystal phases. We show that at certain values of th…
Thin films of colloidal PbSe quantum dots can exhibit very high carrier mobilities when the surface ligands are removed or replaced by small molecules, such as hydrazine. Charge transport in such films is governed by the electronic exchange coupling energy (beta) between quantum dots. Here we show that two-dimensional…
The performance of manganite-based magnetic tunnel junctions (MTJs) has suffered from reduced magnetization present at the junction interfaces that is ultimately responsible for the spin polarization of injected currents; this behavior has been attributed to a magnetic "dead layer" that typically extends a few unit ce…
We present first-principles calculations of the dI/dV characteristics of an H2 molecule sandwiched between Au and Pt electrodes in the presence of electron-phonon interactions. The conductance is found to decrease by a few percentage at threshold voltages corresponding to the excitation energy of longitudinal vibratio…
It is shown that formation of clusters of charged impurities on graphene can suppress their contribution to the resistivity by a factor of the order of the number of impurities per cluster. The dependence of conductivity on carrier concentration remains linear. In the regime where the cluster size is large in comparis…
Twinning in metals is normally a permanent plastic deformation mechanism. Here we report reversible twinning in high stacking fault energy (SFE) aluminum. Twinning and spontaneous detwinning at the crack tip have been captured in situ during tensile straining under a transmission electron microscope. Both the in situ…
Photovoltaic conversion was achieved from high-density p-n heterojunctions between single-wall carbon nanotubes (SWNTs) and n-type crystalline silicon produced with a simple airbrushing technique. The semitransparent SWNT network coating on n-type silicon substrate forms p-n heterojunctions and exhibits rectifying beh…
We continue studying long-ranged quantum correlations of surface charge densities on the interface between two media of distinct dielectric functions which are in thermal equilibrium with the radiated electromagnetic field. Two regimes are considered: the non-retarded one with the speed of light $c$ taken to be infini…
We present a new network modeling approach for various thin film growth techniques that incorporates re-emitted particles due to the non-unity sticking coefficients. We model re-emission of a particle from one surface site to another one as a network link, and generate a network model corresponding to the thin film gr…
We report the magnetic and electrical characteristics of a polycrystalline specimen of FeTiO3 synthesized at high pressure that is isostructural with acentric LiNbO3 (LBO). Piezoresponse force microscopy, optical second harmonic generation, and magnetometry demonstrate that FeTiO3-II is ferroelectric at and below room…
We use the state-of-the-arts density-functional-theory method to study various magnetic orders and their effects on the electronic structures of the FeSe. Our calculated results show that, for the spins of the single Fe layer, the striped antiferromagnetic orders with distortion are more favorable in total energy than…
Iron sesquioxide (Fe2O3) displays pressure and temperature induced spin and structural transitions. Our calculations show that, density functional theory (DFT), in the generalized gradient approximation (GGA) scheme, is capable of capturing both the transitions. The ambient pressure corundum type phase (hematite or al…
We investigate the phonon thermal conductance of graphene regarding the graphene sheet as the large-width limit of graphene strips in the ballistic limit. We find that the thermal conductance depends weakly on the direction angle $\ensuremath{\theta}$ of the thermal flux periodically with period $\ensuremath{\pi}/3$.…
We have studied the [100]-[110] anisotropy of the Compton profile in the bilayer manganite. Quantitative agreement is found between theory and experiment with respect to the anisotropy in the two metallic phases (i.e., the low temperature ferromagnetic and the colossal magnetoresistant phase under a magnetic field of…