Numerical simulation of a two-dimensional probe–object system for photon scanning tunneling microscope is presented. The R-matrix propagation algorithm incorporated into the Fourier modal method was used to achieve an extended capability for modeling of a realistic system consisting of both a probe and a sample. The type of the mode guided through the dielectric probe and the coupling of the near-field to fundamental guiding mode in the probe are discussed. The influence of the probe parameters on the near-field images is investigated. Three different probe shapes were simulated in the constant height scanning mode. The transmitted flux intensity through the probe was found to be strongly dependent on the tip shape. The analysis shows a good agreement of the obtained results with the available theoretical works and confirming experimental results. The proposed numerical scheme can find applications for near-field probe characterization and provides an understanding of the degree of perturbation introduced by a probe tip in the experiment. 相似文献
In this work, we aimed to examine the spin-polarized electronic band structures, the local densities of states as well as the magnetism of ZnMnTe- and CdMnTe-diluted magnetic semiconductors (DMSs) in the ferromagnetic phase, and with 25% of Mn. The calculations are performed by the recent ab initio full potential augmented plane waves plus local orbitals (FP−L/APW+lo) method within the spin-polarized density-functional theory and the local spin density approximation. We have determined the exchange splittings produced by the Mn d states: Δx(d) and Δx(pd), and we found that the effective potential for the minority spin is more attractive than that for the majority spin. Also, we show the nature of the bonding from the charge spin-densities calculations, and we calculate the exchange constants N0α and N0β, which mimics a typical magneto-optical experiment. The calculated total magnetic moment is found to be equal to 5μB for both DMSs. This value indicates that every Mn impurity adds no hole carriers to the perfect ZnTe and CdTe crystals. Furthermore, we found that p–d hybridization reduces the local magnetic moment of Mn and produces small local magnetic moments on the nonmagnetic Te, Zn and Cd sites. 相似文献
In this Letter we investigate the electronic properties of the bulk and the nanofilm BeO in wurtzite structure. We performed a first-principles pseudo-potential method within the generalized gradient approximation. We will give more importance to the changes in band structure and density of states between the bulk structure and its derived nanofilms. The bonding characterization will be investigated via the analysis Mulliken population and charge density contours. It is found that the nanofilm retains the same properties as its bulk structure with slight changes in electronic properties and band structure which may offer some unusual transport properties. 相似文献
CsCdInQ3 (Q: Se, Te), potential materials for hard Xray and γ‐ray detection, are investigated by a DFT‐based full potential linearized augmented plane wave method. 相似文献
Theoretical simulations were designed by first principles approach of density functional theory to investigate the structural and optoelectronic properties of different structural classes of perylene; isolated perylene, diindeno[1,2,3-cd:1′,2′,3′-lm]perylene (DIP) molecule and DIP molecular crystal. The presence of molecular interactions in DIP crystal proved its structure-dependent behaviours. The herringbone molecular arrangement of DIP crystal has influenced the electronic properties by triggering the intermolecular interactions that reduced the energy gaps between HOMO and LUMO of the crystal. Strong hybridization resulting from dense charges population near zero Fermi energy has pushed valence band maxima in the density of states of all perylene structures to higher energies. Under small energy input, charges are transferred continuously as observed in the spectra of conductivity and dielectric. The existence of strong absorption intensities are consistent with the former works and supported by the obtained polarized reflectivity and loss spectra.
We study structural, elastic, and electronic properties for three RuB2 phases using ab initio total-energy calculations within the density functional theory. The orthorhombic and hexagonal structures are mechanically stable. More precisely, the orthorhombic is more stable than the hexagonal form. Results of bulk modulus, which are in good agreement with experimental data, show that the considered structures are potentially highly compressible materials. This is confirmed by the calculation of the hardness, indicating that RuB2 is an ultracompressible material, but not a superhard material. 相似文献
Twelve different samples of gel spheres were prepared from the biopolymers chitosan, alginate, and gelatin via polyion complex formation in aqueous solution with crosslinking by glutaraldehyde. Dropwise addition of a chitosan/gelatin solution into a solution containing alginate and glutaraldehyde gave the gel spheres. The effects of different ratios of glutaraldehyde (0.25%, 0.50%, 1.0%, and 2.0%), and gelatin (2.5%, 5.0%, and 10.0%) on the characteristics of the gel spheres were evaluated. An increase in the concentration of the glutaraldehyde led to forming true spheres in rigid form. By scanning electron microscopy (SEM), the gel spheres showed fibrous network propagation along the gel membrane surface. Fourier transform infrared (FT-IR) spectroscopy confirmed the crosslinking of the amino groups by the glutaraldehyde and the presence of crosslinking bonds between the amino groups of chitosan and the carboxyl groups in the alginate molecule. Swelling studies showed that increasing the degree of crosslinking increased the density of the polymer network, which led to a decrease in the degree of swelling. The characteristics of the gel spheres will be useful for immobilization and prolonged release of biologically active substances. 相似文献
Calculations of the structural, elastic, electronic, magnetic and optical properties show that La5Mo6O21 is metallic with a high ionic character due to the oxygen composition. 相似文献
We report plane-wave pseudo-potential ab initio calculations using density functional theory in order to investigate the structural parameters, elastic constants, bonding
properties and polycrystalline parameters of copper nitrides in zincblende, rocksalt and fluorite structures. Total and partial
densities of states indicate a metallic character of these copper nitrides. We estimate bond strengths and types of atomic
bonds using Mulliken charge density population analysis and by calculating the electronic localized function. These results
reveal the coexistence of covalent, ionic, and metallic bonding. 相似文献