Materials Literature
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We have developed a method to systematically compute the form of Rashba- and Dresselhaus-like contributions to the spin Hamiltonian of heterostructures to an arbitrary order in the wavevector k. This is achieved by using the double group representations to construct general symmetry-allowed Hamiltonians with full spin…
The effect of uniaxial tensile strain on spin coherence in n-type GaAs epilayers is probed using time-resolved Kerr rotation, photoluminescence, and optically-detected nuclear magnetic resonance spectroscopies. The bandgap, electron spin lifetime, electron g-factor, and nuclear quadrupole splitting are simultaneously…
We show that magnetization reversal in spin-injection devices can be significantly faster when using a chirped r.f. rather than d.c current pulse. Alternatively one can use a simple sinusoidal r.f. pulse or an optimized series of alternating, equal-amplitude, square pulses of varying width (a digitized approximation t…
The coupled cluster method (CCM) is a method of quantum many-body theory that may provide accurate results for the ground-state properties of lattice quantum spin systems even in the presence of strong frustration and for lattices of arbitrary spatial dimensionality. Here we present a significant extension of the meth…
A jet of non-Brownian particles confined in a thin cell and driven by gravitational force is studied both numerically and theoretically. We present a theoretical scheme aimed to describe such a system in the Stokes regime. We focus on the dynamics of the interface between the suspension and the pure fluid. Numerical s…
The competing effects of slow structural relaxations (aging) and deformation at constant strain rate on the shear yield stress tau(y) of simple model glasses are examined using molecular simulations. At long times, aging leads to a logarithmic increase in density and tau(y). The yield stress also rises logarithmically…
In recent years there has been an intense search for room temperature ferromagnetism in semiconductors doped with dilute magnetic impurities, in particular, oxides. In this work we study the structural, electronic, and magnetic properties of doped rutile $\mathrm{Ti}{\mathrm{O}}_{2}$ for two different impurity concent…
Using the first principles method, we have investigated the electronic properties of Si-based single-walled nanotubes with different diameters and chiral vectors. The electronic properties show significant difference with those of carbon nanotubes. Si gearlike nanotubes ($g$-NTs) are more stable according to the forma…
TiO2- and gamma-Al2O3-supported Pt catalysts were characterized by HRTEM, XPS, EXAFS, and in situ FTIR spectroscopy after activation at various conditions, and their catalytic properties were examined for the oxidation of CO in the absence and presence of H2 (PROX). When gamma-Al2O3 was used as the support, the cataly…
Dendrimers are a unique class of synthetic macromolecules having a highly branched, three-dimensional, nanoscale architecture with very low polydispersity and high functionality. Structural advantages allow dendrimers to play an important role in the fields of nanotechnology, pharmaceutical and medicinal chemistry. Th…
We report the first controlled synthesis of a layered double hydroxide (LDH) in a water-in-oil reverse microemulsion system. This synthesis of Mg2Al-LDHs was carried out in the reverse microemulsion of NaDDS (sodium dodecyl sulfate)-water-isooctane with water/surfactant molar ratio = 24. This enables us to obtain nano…
Electrical conduction through a two-terminal molecular device is studied using non-equilibrium Green's functions (NEGF) formalism. Such junction is made of a short linear wire which is connected to the metallic electrodes. Molecule itself is described with the help of Huckel (tight-binding) model with the electron int…
We report magnetotransport measurements on high purity sintered samples of spintronic CrO2 in an unexplored crystallographic regime between 5-300 K. The negative magnetoresistance (MR) as derived from RH isotherms is observed to be unhysteretic up to temperatures as high as 200 K. Between 240-290 K, RH isotherms exhib…
Recently a new propagating mode of coupled charge and spin oscillations was predicted in a two dimensional electron gas with a sufficiently strong Rashba interaction. We show that Coulomb interactions qualitatively modifies the spectrum and increases the characteristic wavelength of this mode by orders of magnitude, b…
Intergranular conduction in half metallic CrO2 is known to occur through a combination of spin dependent tunneling (driven by Coulomb Blockade (CB) effects) together with certain spin independent (SI) hopping processes. We present evidence that in polycrystalline CrO2 with enhanced grain size, both these process (CB e…
It is demonstrated that the magnetic interactions can be drastically different for nano-sized systems compared to those of bulk or surfaces. Using a real-space formalism we have developed a method to calculate non-collinear magnetization structures and hence exchange interactions. Our results for magnetic clusters sup…
Diffusion of small two dimensional Cu islands (containing up to 10 atoms) on Cu(111) has been studied using the newly developed self-learning Kinetic Monte Carlo SLKMC method. It is based on a database of diffusion processes and their energetics accumulated automatically during the implementation of the SLKMC code. Re…
The effect of thermal structural fluctuations on the modulation of the transfer integrals between close molecules is studied using a combination of molecular dynamics simulations and quantum chemical calculations of the transfer integral. We have found that the fluctuations of the transfer integrals are of the same or…
Analysis of the spheroidal modes of vibration of a free elastic sphere show that they can be qualitatively grouped into two categories: primarily longitudinal and primarily transverse. This is not a sharp distinction. However, there is a relatively stark contrast between the two kinds of modes. Primarily transverse mo…
The heterocyclic diazoles 3-amino-1H-isoindole, indazole, imidazole, 4-bromoimidazole, 4-methylimidazole, pyrazole, 4-nitropyrazole, and 4-sulfopyrazole were investigated as corrosion inhibitors of iron in 1 M HCl using ac and dc techniques. The polarization curves showed a decrease in corrosion current for the inhibi…