Materials Literature
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Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart initial configurations that conform essential geometrical and structural aspects…
Ferroelectric BiFeO3 thin films and artificial superlattices of (BiFeO3)m(SrTiO3)m (m~ 1 to 10 unit cells) were fabricated on (001)-oriented SrTiO3 substrates by pulsed laser ablation. The variation of leakage current and macroscopic polarization with periodicity was studied. Piezo force microscopy studies revealed th…
Doping NiFe by heavy rare earth atoms alters the magnetic relaxation properties of this material drastically. We show that this effect can be well explained by the slow relaxing impurity mechanism. This process is a consequence of the anisotropy of the on site exchange interaction between the 4f magnetic moments and t…
Solid Oxide Fuel Cell (SOFC) is one type of high temperature fuel cell that appears to be one of the most promising technology to provide the efficient and clean energy production for wide range of applications (from small units to large scale power plants). This paper reviews the current status and related researches…
We have spectrally resolved the intraband transient absorption of photogenerated excitons to quantify the exciton population dynamics in colloidal PbSe quantum dots (QDs). These measurements demonstrate that the spectral distribution, as well as the amplitude, of the transient spectrum depends on the number of exciton…
The electron distribution of open-ended single-walled carbon nanotubes with chirality indexes (7,0) and (5,5) in the field emission conditions was calculated via a multi-scaled algorithm. The field emission images were produced numerically. It was found that the emission patterns change with the applied macroscopic fi…
Annealing the Ru metal that typically contains residual carbon impurities offers a facile way to grow graphene on Ru(0001) at the macroscopic scale. Two superstructures of the graphene/Ru(0001) interface with periodicities of 3.0 and 2.7 nm, respectively, were previously observed by scanning tunneling microscopy. Usin…
Quantitative strain measurements of the 1:1 B-site cation ordered domains, antiphase boundaries and dislocations in a highly ordered Pb(Sc1/2Ta1/2)O3 ceramic have been carried out by high-resolution transmission electron microscopy and geometric phase analysis. A phase shift of PI between two adjacent ordered domains…
Hybrid density functionals, which replaces a fraction of density functional theory (DFT) exchange with exact Hartree-Fock (HF) exchange, have been used to study the structural, magnetic, and electronic properties of delta-Plutonium. The fractions of exact Hartree-Fock exchange used were 25%, 40%, and 55%. Compared to…
The semiclassical path integral method has been applied for studying spin relaxation in a narrow 2D strip with the Rashba spin-orbit interaction. Our numerical calculations show a good agreement with the experimental data, although some features of experimental results are not clear yet. We also calculated the relaxat…
Scalar-relativistic DFT-GGA has been used to study adsorption of water in molecular and dissociative configurations on delta-Plutonium (111) surface. In molecular state, water is physisorbed in an almost flat-lying orientation at a one-fold coordinated on-top site. The interaction of the water 1b1 orbital and the Pu-6…
First-principles molecular dynamics simulations reveal a liquid-liquid phase transition in supercooled elemental silicon. Two phases coexist below Tc approximately 1232 K and above pc approximately -12 kB. The low-density phase is nearly tetracoordinated, with a pseudogap at the Fermi surface, while the high-density p…
Site-saturation mutagenesis was used to generate all possible replacements for Trp 116 of Saccharomyces pastorianus (formerly Saccharomyces carlsbergensis ) old yellow enzyme (OYE). Our original hypothesisthat smaller amino acids at position 116 would allow better acceptance of bulky 3-alkyl-substituted 2-cyclohexenon…
Orthorhombic Bi 2 Fe 4 O 9 microplatelets and nanosheets were successfully synthesized through a rather facile hydrothermal process. The as-prepared samples were characterized by X-ray diffraction, scanning electron microscopy, transmission electron microscopy, high-resolution transmission electron microscopy, and UV−…
Vertical organic nanowire arrays of 1,5-diaminoanthraquinone (DAAQ) on solid substrates were prepared by a facile physical vapor transport method. The crystal structure and growth direction of the nanowires were determined with electron diffraction. The color and fluorescence of the DAAQ nanowires can be bleached and…
Two high-nuclearity silver clusters have been prepared by reacting AgC(2)Bu(t) with AgBF(4) (or AgOTf) in the presence of TMEDA in air. The reaction takes up atmospheric CO(2) to give CO(3)(2-), which functions as a template for the formation of the cage compounds, whose nuclearities depend on the particular counteran…
Due to its fourfold spin-valley degeneracy, graphene in a strong magnetic field may be viewed as a four-component quantum Hall system. We investigate the consequences of this particular structure on a possible, yet unobserved, fractional quantum Hall effect in graphene within a trial-wavefunction approach and exact-di…
In a recent arXiv preprint we proposed a statistical approach to the quantal effects in nucleation rate, addressed particularly to solid state physics. We now turn to transient nucleation rates incorporating either classical or quantal statistics. A similar method may be applied to tackle nucleation problems in anyon…
Two-dimensional graphene exhibits many fascinating properties such as ballistic electronic conduction and quantum Hall effect at room temperature.1-4 Graphene doped electrochemically or through charge-transfer with electron-donor and -acceptor molecules,5-7 shows marked changes in electronic structure, with characteri…
Individual color centers in diamond are promising for near-term quantum technologies including quantum key distribution and metrology. Here we show fabrication of a new color center which has photophysical properties surpassing those of the two main-stay centers, namely the nitrogen vacancy and NE8 centers. The new ce…