Lucia Calliari

Mixed ab initio quantum mechanical and Monte Carlo calculations of secondary emission from SiO2 nanoclusters

A mixed quantum mechanical and Monte Carlo method for calculating Auger spectra from nanoclusters is presented. The approach, based on a cluster method, consists of two steps. Ab initio quantum mechanical calculations are first performed to obtain accurate energy and probability distributions of the generated Auger electrons. In a second step, using the calculated line shape as electron source, the Monte Carlo method is used to simulate the effect of inelastic losses on the original Auger line shape. The resulting spectrum can be directly compared to as-acquired experimental spectra, thus avoiding background subtraction or deconvolution procedures. As a case study, the O K-LL spectrum from solid SiO2 is considered. Spectra computed before or after the electron has traveled through the solid, i.e., unaffected or affected by extrinsic energy losses, are compared to the pertinent experimental spectra measured within our group. Both transition energies and relative intensities are well reproduced.

Light-opals interaction modeling by direct numerical solution of Maxwell’s equations

This work describes a 3-D Finite-Difference Time-Domain (FDTD) computational approach for the optical characterization of an opal photonic crystal. To fully validate the approach we compare the computed transmittance of a crystal model with the transmittance of an actual crystal sample, as measured over the 400 ÷ 750 nm wavelength range. The opal photonic crystal considered has a face-centered cubic (FCC) lattice structure of spherical particles made of polystyrene (a non-absorptive material with constant relative dielectric permittivity). Light-matter interaction is described by numerically solving Maxwells equations via a parallelized FDTD code. Periodic boundary conditions (PBCs) at the outer edges of the crystal are used to effectively enforce an infinite lateral extension of the sample. A method to study the propagating Bloch modes inside the crystal bulk is also proposed, which allows the reconstruction of the ω-k dispersion curve for k sweeping discretely the Brillouin zone of the crystal.

Parallel finite-difference time-domain modeling of an opal photonic crystal

Abstract. This work describes a computational approach for the optical characterization of an opal photonic crystal (PC). We intend, in particular, to validate our approach by comparing the transmittance of a crystal model, as obtained by numerical simulation, with the transmittance of the same crystal, as measured over 400- to 700-nm wavelength range. We consider an opal PC with a face-centered cubic lattice structure of spherical particles made of polystyrene (a nonabsorptive material with constant relative dielectric permittivity). Light-crystal interaction is simulated by numerically solving Maxwell’s equations via the finite-difference time-domain method and by using the Kirchhoff formula to calculate the far field. A method to study the propagating Bloch modes inside the crystal bulk is also sketched.