Materials Literature
按标题、摘要、年份、主题和来源检索公开元数据。结果保留作者、摘要、分类与原始来源链接。
New theoretical and experimental investigation of the occupied and unoccupied local electronic density of states (DOS) are reported for alpha-Li3N. Band structure and density functional theory calculations confirm the absence of covalent bonding character. However, real-space full-multiple-scattering (RSFMS) calculati…
A spin transport model is employed to study the effects of spin dephasing induced by diffusion-driven transit-time uncertainty through semiconductor spintronic devices where drift is the dominant transport mechanism. It is found that in the ohmic regime, dephasing is independent of transit length, and determined prima…
Critical points that can be suppressed to zero temperature are interesting because quantum fluctuations have been shown to dramatically alter electron gas properties. Here, the metal formed by Co doping the paramagnetic insulator FeS2, Fe1-xCoxS2 is demonstrated to order ferromagnetically at x > xc = 0.01+/-0.005, whe…
Using the catalytic CO oxidation at RuO2(110) as a showcase, we employ first-principles kinetic Monte Carlo simulations to illustrate the intricate effects on temperature programmed reaction spectroscopy data brought about by the mere correlations between the locations of the active sites at a nanostructured surface.…
The manner in which the intermolecular potential u(r) governs structural relaxation in liquids is a long standing problem in condensed matter physics. Herein, we show, in agreement with recent experimental results, that diffusion coefficients for simulated Lennard-Jones m-6 liquids (8 < or = m < or = 36) in normal and…
Superhydrophobic materials recently attracted a lot of attention, owing to the potential practical applications of such surfaces--they literally repel water, which hardly sticks to them, bounces off after an impact and slips on them. In this short review, we describe how water repellency arises from the presence of hy…
At present, the energy autonomy of a microsystem is limited by the lifespan of the battery. Hence the development of the energy harvesting concept, whereby the energy needed to power the sensor is taken from the operating environment. However, there is no single solution suitable for all types of environment. In this…
We present a numerical simulation study of the exchange bias (EB) effect in nanoparticles with core/shell structure aimed to unveil the microscopic origin of some of the experimental phenomenology associated to this effect. In particular, we have focused our study on the particle size and field cooling dependence of t…
We have obtained a set of coupled differential equations from the continuous limit of the transfer matrix method. Decoupling such a set of equations yields an extension to the Wentzel-Kramers-Brillouin (WKB) approximation for the Schrödinger equation with the position-dependent effective mass (PDEM). In the classicall…
A lattice dynamical treatment for the total potential energy of single-walled carbon nanotubes and its applications: relaxed equilibrium structure, elastic properties, and vibrational modes of ultra-narrow tubes, Jiang, Jin-Wu, Tang, Hui, Wang, Bing-Shen, Su, Zhao-Bin
We analyze the heat transfer between two nanoparticles separated by a distance lying in the near-field domain in which energy interchange is due to Coulomb interactions. The thermal conductance is computed by assuming that the particles have charge distributions characterized by fluctuating multipole moments in equili…
The XYZ half-Heusler crystal structure can conveniently be described as a tetrahedral zinc blende YZ structure which is stuffed by a slightly ionic X species. This description is well suited to understanding the electronic structure of semiconducting 8-electron compounds such as LiAlSi (formulated Li + [AlSi] − ) or s…
We report measurements of the non-resonant inelastic x-ray scattering (NRIXS) from the O 1s orbitals in ice Ih, and also report calculations of the corresponding spectra for ice Ih and several other phases of water ice. We find that the intermediate-energy fine structure may be calculated well using an ab initio real-…
The inversion of a spin valve device is proposed. Opposite to a conventional spin valve of a non-magnetic spacer sandwiched between two ferromagnetic metals, an inverse spin valve is a ferromagnet sandwiched between two non-magnetic metals. It is predicted that, under a bias, the chemical potentials of spin-up and spi…
The ability of metal adsorption to transfer charge to the surface of single molecular carbon sheets is explored in this paper. Though other metals are considered we basically will deal with Lithium We concentrate on fairly small sheets and examined the minimum threshold size of a molecular surface needed to separate m…
Uniformly sized silica-coated magnetic nanoparticles (magnetite@silica) are synthesized in a simple one-pot process using reverse micelles as nanoreactors. The core diameter of the magnetic nanoparticles is easily controlled by adjusting the w value ([polar solvent]/[surfactant]) in the reverse-micelle solution, and t…
A vertical-type Schottky photodetector based on a (100)-oriented β-Ga 2 O 3 substrate has been fabricated with simple processes of thermal annealing and vacuum evaporation. The photodetector exhibited a rectification ratio higher than 10 6 at ±3 V, and showed deep-ultraviolet-light detection at reverse bias. The spect…
A new type of nanocellulosic material has been prepared by high-pressure homogenization of carboxymethylated cellulose fibers followed by ultrasonication and centrifugation. This material had a cylindrical cross-section as shown by transmission electron microscopy with a diameter of 5-15 nm and a length of up to 1 mic…
Although density functional theory is widely used in the computational chemistry community, the most popular density functional, B3LYP, has some serious shortcomings: (i) it is better for main-group chemistry than for transition metals; (ii) it systematically underestimates reaction barrier heights; (iii) it is inaccu…
Electronic properties of the π–d system β-(EDT-DSDTFVSDS) 2 FeBr 4 are investigated, where EDT-DSDTFVSDS = ethylenedithiodiselenadithiafulvalenothioquinone-1,3-diselenolemethide. Clear contrast between the FeBr 4 salt and the nonmagnetic anion analogue salt, β-(EDT-DSDTFVSDS) 2 GaBr 4 , was observed in the electrical…