Materials Literature
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We develop a first-principles scheme based on the continued fraction approach an d ultrasoft pseudopotentials to calculate K-edge X-ray absorption spectra in solids. The method allows for calculations of K-edge X-ray absorption spectra in transition metal and rare-earths compounds with substantially reduced cutoffs re…
We investigate the impact of the addition of nanoparticles (NP) on the fragility of a model glass-forming polymer melt by molecular dynamics simulations. We find significant changes in fragility for nanoparticle volume fractions $ϕ$ exceeding $\approx$ 5%, where fragility changes correlate with the inverse variance of…
We study the structure of domain walls in multiferroic magnets with the conical spiral ordering. We formulate a simple spin model which has a conical spiral ground state in absence of magnetic anisotropies. We find a transition from the regime where ferromagnetic and ferroelectric domain walls are clamped to the regim…
At low energy, electrons in doped graphene sheets behave like massless Dirac fermions with a Fermi velocity, which does not depend on carrier density. Here we show that modulating a two-dimensional electron gas with a long-wavelength periodic potential with honeycomb symmetry can lead to the creation of isolated massl…
Subwavelength scale antireflection moth-eye structures in silicon were fabricated by a wafer-scale nanoimprint technique and demonstrated an average reflection of 1% in the spectral range from 400 to 1000 nm at normal incidence. An excellent antireflection property out to large incident angles is shown with the averag…
We explore the different local symmetries in colloidal glasses beyond the standard pair correlation analysis. Using our newly developed X-ray cross correlation analysis (XCCA) concept together with brilliant coherent X-ray sources, we have been able to access and classify the otherwise hidden local order within disord…
We investigate the thermoelectric properties of graphene nanoribbons (GNRs) by solving atomistic electron and phonon transport equations in the nonequilibrium Green’s function formalism. The dependence of thermopower on temperature and chemical potential is compared to that of graphene, which shows the important role…
CCD-based thermoreflectance microscopy has emerged as a high resolution, non-contact imaging technique for thermal profiling and performance and reliability analysis of numerous electronic and optoelectronic devices at the micro-scale. This thermography technique, which is based on measuring the relative change in ref…
Using the local density approximation and its combination with dynamical mean-field theory, we show that electronic correlations induce a single-sheet, cupratelike Fermi surface for hole-doped 1/1 LaNiO3/LaAlO3 heterostructures, even though both eg orbitals contribute to it. The Ni 3d3z(2)-1} orbital plays the role of…
Mesoporous structures of high specific surface areas and high porosities, such as aerogels, are ideal for supercapacitor applications. This idea was successfully demonstrated for the first time by taking cobalt oxide aerogels as an example. Cobalt oxide aerogels of excellent supercapacitive properties, including high…
We apply density-functional theory to study the adsorption of water clusters on the surface of a graphene sheet and find i) graphene is highly hydrophobic and ii) adsorbed water has very little effect on the electronic structure of graphene. A single water cluster on graphene has a very small average dipole moment whi…
Abstract Microspectroscopic imaging: Surface‐enhanced Raman scattering (SERS) microscopy is a novel method of vibrational microspectroscopic imaging for the selective detection of biomolecules in targeted research. This review summarizes current designs of nanoparticle‐based SERS probes (see figure) and highlights fir…
Highly dispersible Tm3+/Yb3+-doped LiYF4 nanocrystals were synthesized using a thermal decomposition method. Upon excitation with a NIR diode laser (980 nm), the dilute dispersion of the nanocrystals exhibits several strong emissions in regions spanning the deep-UV to NIR, all originating from a single dopant/sensitiz…
Stable polydopamine capsules are prepared by the single-step deposition and self-polymerization of dopamine onto a range of colloidal silica template particles with different sizes and porosities. MTT assays reveal negligible cytotoxicity of the capsules toward cells.
Core/shell upconverting nanoparticles (UCNPs) of NaGdF4:Er3+,Yb3+/NaGdF4 (see figure) are shown to serve as a multimodal imaging probe that works for both background-free optical imaging and magnetic resonance imaging (MRI). The nonblinking and nonbleaching properties of UCNPs can contribute to minimization of possibl…
We extend and apply the center-of-mass version of the microscopic naive mode coupling theory to study the ideal kinetic glass transition of dense fluids and suspensions composed of broad families of one-, two-, and three-dimensional hard nonspherical particles. A kinetic arrest diagram is constructed which indicates a…
Soluble kinds of coordination polymers containing Cr(III) ion in the backbone were synthesized. Structures of the polymers were characterized by FT-IR, UV–vis, 1H and 13C NMR, and size exclusion chromatography (SEC). Thermal degradation data were obtained by TG–DTA and DSC techniques. Cyclic voltammetry (CV) measureme…
The Elliott-Yafet mechanism is arguably the most promising candidate to explain the ultrafast demagnetization dynamics in ferromagnetic transition metals on timescales on the order of 100 femtoseconds. So far, only electron-phonon scattering has been analyzed as the scattering process needed to account for the demagne…
Electronic and transport properties of Graphene, a one-atom thick crystalline material, are sensitive to the presence of atoms adsorbed on its surface. An ensemble of randomly positioned adatoms, each serving as a scattering center, leads to the Bolzmann-Drude diffusion of charge determining the resistivity of the mat…
The dynamics of linear stochastic growth equations on growing substrates is studied. The substrate is assumed to grow in time following the power law $t^γ$, where the growth index $γ$ is an arbitrary positive number. Two different regimes are clearly identified: for small $γ$ the interface becomes correlated, and the…