The dielectric constant of barium mono-chalcogenides and their improved band gap results

We have applied Engel-Vosko exchange energy within density functional theory, to calculate the electronic structure and the optical properties of BaX (X = Te, Se, and S) compounds via full potential linearized augmented plane wave method. We have found that this improves the band gap results comparing to our previous work in which we had made use of Perdew et al. exchange energy functional. We have also calculated the dielectric constant of these compounds, using both Perdew et al. and Engel-Vosko schemes. It is shown that Engel-Vosko exchange energy functional leads to a better result. We have also reported the effect of spin-orbit coupling on the results.     

Real-time monitoring of the desorption process of chlorine-covered Si(111)-‘1×1’ surface with second-harmonic generation

To elucidate the fundamental process underlying the semiconductor surface fabrication, isothermal desorption from a Cl/Si(111)-‘1×1’ surface was monitored by means of second-harmonic generation with 1064 nm light. During the desorption, surface Cl-coverages were obtained in real time. The temperature dependence of the desorption rates revealed that the energy barrier against chloride desorption is 2.1 eV. A very slow second phase in the recovery of the second-harmonic intensity is associated with reconstruction of 7×7 DAS structure following the desorption. The activation energy for the reconstruction was 2.4 eV.     

加权Herz—type Triebel—Lizorkin空间的特征及应用

当s∈ R,0,〈q, p〈∈∞,0,〈β≤∞且 max{-n/q,-nδ2/qδ1}〈a时，定义了加权Herz—type　Triebel-Lizorkin空间kq^q,pF^s β（R^n,ω1，ω2）和Kq^a,pF^sβ（R^n，ω1，ω2），并给出这些空间的一些特征及在这些空间上的Hard—Littlewood极大算子不等式．     

The spin-density waves in thin films of Cr in the Fe/Cr/Sn/Cr multilayers

Magnetism of Fe/Cr/Sn/Cr multilayers have been studied by the first-principles density-functional theory. Calculations by the full-potential linearized augmented plane waves (FP LAPW) and screened Korringa–Kohn–Rostoker (SKKR) methods have shown that two types of solutions may be found in these systems: a high-spin (HS) and a low-spin (LS) ones in accordance with the Cr magnetic moment magnitudes. In this work, we have concentrated our attention on the LS solution. The calculation has shown that the LS solution has a phase slip of antiferromagnetic ordering in Cr and is classified as an incommensurate spin density wave (ISDW). The dependence of the ISDW solution on the thickness of Cr, lattice parameter and boundary conditions has been investigated.     

Structural, electronic and optical properties of SrCl2 under hydrostatic stress

The results of first-principles theoretical study of the structural, electronic and optical properties of SrCl₂ in its cubic structure, have been performed using the full-potential linear augmented plane-wave method plus local orbitals (FP-APW+lo) as implemented in the WIEN2k code. In this approach both the local density approximation (LDA) and the generalized gradient approximation (GGA) are used for the exchange-correlation (XC) potential. Also we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. We performed these calculations with and without spin-orbit interactions. Including spin-orbit coupling cause to lifts the triple degeneracy at Γ point and a double degeneracy at X point. Results are given for structural properties. The pressure dependence of elastic constants and band gaps are investigated. The dielectric function, reflectivity spectra and refractive index are calculated up to 30 eV. Also we calculated the pressure and volume dependence of the static optical dielectric constant.     

Weighted weak type estimates for commutators of the Marcinkiewicz integrals

In this paper the authors give the weighted weak L logL type estimates for a class of the higher order commutator generated by the Marcinkiewicz integral and a BMO function. In addition, the weak type norm inequalities for the Marcinkiewicz integral and its commutators with different weight functions are also discussed.     

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.     

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.     

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).