First-principles calculations of structural, elastic, electronic and optical properties of the antiperovskite AsNMg3

The density functional theory (DFT) calculations of structural, elastic, electronic and optical properties of the cubic antiperovskite AsNMg₃ has been reported using the pseudo-potential plane wave method (PP-PW) within the generalized gradient approximation (GGA). The equilibrium lattice, bulk modulus and its pressure derivative have been determined. The elastic constants and their pressure dependence are calculated using the static finite strain technique. We derived the bulk and shear moduli, Young's modulus and Poisson's ratio for ideal polycrystalline AsNMg₃ aggregate. We estimated the Debye temperature of AsNMg₃ from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of AsNMg₃ compound, and it still awaits experimental confirmation. Band structure, density of states and pressure coefficients of energy gaps are also given. The fundamental band gap (Γ-Γ) initially increases up to 4 GPa and then decreases as a function of pressure. Furthermore, the dielectric function, optical reflectivity, refractive index, extinction coefficient, and electron energy loss are calculated for radiation up to 30 eV. The all results are compared with the available theoretical and experimental data.     

IR laser ablation of doped poly(methyl methacrylate)

We investigate the TEA CO₂ laser ablation of films of poly(methyl methacrylate), PMMA, with average M_W 2.5, 120 and 996 kDa doped with photosensitive compounds iodo-naphthalene (NapI) and iodo-phenanthrene (PhenI) by examining the induced morphological and physicochemical modifications. The films casted on CaF₂ substrates were irradiated with a pulsed CO₂ laser (10P(20) line at 10.59 μm) in resonance with vibrational modes of PMMA and of the dopants at fluences up to 6 J/cm². Laser induced fluorescence probing of photoproducts in a pump and probe configuration is carried out at 266 nm. Formation of naphthalene (NapH) and phenanthrene (PhenH) is observed in NapI and PhenI doped PMMA, respectively, with relatively higher yields in high M_W polymer, in similarity with results obtained previously upon irradiation in the UV at 248 nm. Above threshold, formation of photoproducts is nearly complete after 200 ms. As established via optical microscopy, bubbles are formed in the irradiated areas with sizes that depend on polymer M_W and filaments are observed to be ejected out of the irradiated volume in the samples made with high M_W polymer. The implications of these results for the mechanisms of polymer IR laser ablation are discussed and compared with UV range studies.     

First-principles studies of magnetic properties and electronic structure of EuC60

The full potential linearized augmented plane wave (FP-LAPW) method with the GGA+U approach was applied to study the electronic structures of the compound Eu₆C₆₀. Present calculations show that the hybridization between the Eu s, d state and the C₆₀ π states plays an essential role in its FM exchange interactions between the 4f electrons and metallic properties.     

Structural Stability of CaCuMn6O12 under High Pressure and Low Temperature

In situ high pressure energy-dispersive x-ray synchrotron radiation diffraction and resistance experiments are carried out on CaCuMn6O12. Its crystal structure is stable in the measured pressure range. The equation of state of CaCuMn6O12 is obtained from the V/Vo - P relationship （V and Vo are the volumes at pressure P and at atmosphere）. The bulk modulus Bo is calculated based on the Birch-Murnaghan equation. Low temperature x-ray diffraction shows no phase transition occurring down to 160K.     

Retention Behaviors of Uronic Acid-containing Polysaccharides and Neutral Polysaccharides in HPGPC

The determination of molecular weights (Mw) of polysaccharides has served as an important process since the physical properties of the polysaccharides are closely related to their Mw and/or molecular weights distribution (MWD). For Mw and MWD determinations, high performance gel permeation chromatography (HPGPC) has gained wide acceptance as a preferred method due to its high sensitivity, speed and reproducibility. In chromatography, it is well known that the molecular weights are determ…     

On the Multi-Dimensional Duality Principle of Sawyer Type

A multi-dimensional version of the duality principle of Sawyer type [1] is obtained whenever the corresponding weight satisfies some doubling property. Received June 27, 2000, Accepted September 14, 2000     

Influences of Si pillar geometry on SiN-stressor induced local strain

The local strains in Si pillars induced by SiN stressors were quantitatively investigated as a function of geometry by micro-Raman scattering spectroscopy. Raman shifts of a cantilever microstructure were twice as large as those of a bridge microstructure. This difference was due to the different dimensions of the strains, i.e., biaxial strains in the cantilever type and uniaxial strains in bridge type. The thermal stability of the SiN stressor was also investigated. The results showed induced strains were stable after post-annealing at high temperature (∼1000 °C).     

Harnack inequality and smoothness for quasilinear degenerate elliptic equations

We prove local and global regularity for the positive solutions of a quasilinear variational degenerate equation, assuming minimal hypothesis on the coefficients of the lower order terms. As an application we obtain Hölder continuity for the gradient of solutions to nonvariational quasilinear equations.     

Weighted endpoint estimates for commutators of Marcinkiewicz integrals

Let μΩ^mb be the commutator generalized by μΩ, the n-dimensional Marcinkiewicz integral, and b ∈ BMO（R^n）. The author establishes the weighted weak LlogL-type estimates for μΩ^mb when Ω satisfies a kind of Dini conditions, which improves the known result essentially.     

Electronic band gaps of semiconductors as influenced by their isotopic composition

The present paper focuses on the renormalization effects of the band gaps in the electronic band structure of the elemental semiconductors traced to zero-point vibrations. Electron-phonon interaction and volume changes (in combination with anharmonicity) are the underlying microscopic mechanisms, both dependent on M^−1/2, M being the average isotopic mass. Thus isotopically controlled crystals offer an extraordinary opportunity to test the theoretical predictions with a variety of spectroscopic techniques. The paper discusses the theoretical predictions and their experimental verifications, exploiting derivative and photoluminescence spectroscopy. Illustrative examples on Si and Ge, drawn from the investigations of the authors, are presented.