Materials Literature
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In this work the structural characteristics of martensitic phases in the Ti–Nb system are studied in detail. While the distortion of the orthorhombic unit cell of α′′-martensite by the addition of β-stabilizing atoms is well documented in the literature, comprehensive experimental data on the detailed atomic positions…
This paper reports the zinc interstitial-induced room temperature ferromagnetism (RT-FM) in undoped ZnO nanorods synthesized by aging ε-Zn(OH) 2 precursor in 0–2 mol·L –1 NaOH at 80 °C for 10.0 h. The variations of the defect states and ferromagnetism of the ZnO nanorods with NaOH concentration were investigated by X-…
Systematic access to metal-functionalized polyoxometalates has thus far been limited to lacunary tungsten oxide and molybdenum oxide clusters. The first controlled, stepwise bottom-up assembly route to metal-functionalized molecular vanadium oxides is now presented. A di-vacant vanadate cluster with two metal binding…
The electronic properties of graphene edges have been predicted to depend on their crystallographic orientation. The so-called zigzag (ZZ) edges haven been extensively explored theoretically and proposed for various electronic applications. However, their experimental study remains challenging due to the difficulty in…
Silicon nanoparticles have attracted great attention in the past decades because of their intriguing physical properties, active surface state, distinctive photoluminescence and biocompatibility. In this review, we present some of the recent progress in preparation methodologies and surface functionalization approache…
We studied the formation of graphene nanoribbons (GNRs) via the self-assembly of 10,10′-dibromo-9,9′-bianthryl precursor molecules on gold surfaces with different synchrotron spectroscopies. Through X-ray photoemission spectroscopy core-level shifts, we followed each step of the synthetic process, and could show that…
This article briefly reviews the developments of the phosphors with high thermal stability and high efficiency for use in phosphor-converted LED (pcLED) packages by Lightscape Materials Inc. (wholly owned by The Dow Chemical Company). The current industry design objectives for pcLED packages are first outlined with em…
The spin Hall effect and its inverse effect, caused by the spin orbit interaction, provide the interconversion between spin current and charge current. Since the effects make it possible to generate and manipulate spin current electrically, how to realize the large effects is an important issue in both physics and app…
We report on the electrical characterisation of a series of thin chromium oxide films, grown by dc sputtering, to evaluate their suitability for use as on-chip resistors in nanoelectronics. By increasing the level of oxygen doping, the room-temperature sheet resistance of the chromium oxide films was varied from 28$Ω/…
A theoretical frame for pump-probe photoemission is presented. The approach is based on a general formulation using the Keldysh formalism for the lesser Green's function to describe the real-time evolution of the electronic degrees of freedom in the initial state after a strong pump pulse that drives the system out of…
A density functional theory (DFT) study of the discrete breathers (DBs) in graphane (fully hydrogenated graphene) was performed. To the best of our knowledge, this is the first demonstration of the existence of DBs in a crystalline body from the first-principle simulations. It is found that the DB is a robust, highly…
The strength of quasibrittle materials depends on the ensemble of defects inside the sample and on the way damage accumulates before failure. Using large-scale numerical simulations of the random fuse model, we investigate the evolution of the microcrack distribution as the applied load approaches the fracture point.…
Two theories for associating fluids recently used to study clustering in models for self-assembling patchy particles, Wertheim's and Bjerrum-Tani-Henderson theories, are carefully compared. We show that, for a fluid allowing only for dimerization, Wertheim theory is equivalent to the Bjerrum-Tani-Henderson theory negl…
Electronic structure of zinc blende AlN(1-x)$Px alloy has been calculated from first principles. Structural optimisation has been performed within the framework of LDA and the band-gaps calculated with the modified Becke-Jonson (MBJLDA) method. Two approaches have been examined: the virtual crystal approximation (VCA)…
The feature sizes of only a few nanometers in modern nanotechnology and next-generation microelectronics continually increase the demand for suitable nanometrology tools. Grazing incidence small-angle X-ray scattering (GISAXS) is a versatile technique to measure lateral and vertical sizes in the nm-range, but the trac…
The architecture of novel metallic mesostructures obtained via self-organization of growing nanowires has been investigated. Seashell, fungus and lotus leafshaped structures are reproducibly formed by programmable pulse current electrodeposition on porous membranes. The samples several millimeters in size are obtained…
We perform a systematic study of the characteristics of shear transformation zones (STZs) that nucleate at free surfaces of two-dimensional amorphous solids subject to tensile loading using two different atomistic simulation methods, the standard athermal, quasistatic (AQ) approach and our recently developed self-lear…
Here we propose an approach for performing a Taylor series expansion of the first-principles computed energy of a crystal as a function of the nuclear displacements. We enlarge the dimensionality of the existing displacement space and form new variables (i.e., slave modes) which transform like irreducible representati…
The modulated structure of the martensite phase of ${\mathrm{Ni}}_{2}\text{MnGa}$ is revisited using high-resolution synchrotron x-ray powder diffraction measurements, which reveal higher-order satellite reflections up to the third order and phason broadening of the satellite peaks. The structure refinement, using the…
Structural and electronic properties of zinc blende TlxIn(1-x)N alloy have been evaluated from first principles. The band structures have been obtained within the density functional theory (DFT), the modified Becke-Johnson (MBJLDA) approach for the exchange-correlation potential, and fully relativistic pseudopotential…