Theoretical studies of optoelectronic, magnetization and heat transport properties of conductive metal adatoms adsorbed on edge chlorinated nanographenes

The electronic structures, magnetization and quantum transport properties of edge chlorinated nanographenes functionalized with conductive metal adatoms have been investigated by means of density functional theory with plane wave basis functions.

OPTICAL AND ELECTRONIC PROPERTIES OF M2Si (M = Mg, Ca, Sr) GROWN BY REACTIVE DEPOSITION TECHNIQUE

Single phase M 2 Si ( M = Mg , Ca , Sr ) silicides were grown using Si substrates, by thermal treatment of the substrates in the vapors of the metallic sources, M , and the electronic structures and optical property of the silicides were investigated. The electronic band structures of the silicides were calculated using the first-principles total-energy calculation program in pseudopotential schemes with plane-wave basis functions. The calculated optical reflectance spectra were also deduced from the theoretical band structures, and roughly agreed with the experimental results except for the low reflectance intensity around 2 eV. This suggests that the energy band gap of the silicides roughly agree with the calculated values of 0.15, 0.31 and 0.35 eV for Mg 2 Si , Ca 2 Si and Sr 2 Si , respectively, within the underestimation of the band gap by the density functional calculation. The optical property of the silicides is also discussed in relation to the morphological structures of the silicides.

SIMULATION OF THE TRANSFER FUNCTION FOR A HEAD-AND-TORSO MODEL OVER THE ENTIRE AUDIBLE FREQUENCY RANGE

In this study, a method for simulating the transfer function of a head-and-torso model over the entire audible frequency range is introduced. The simulation method uses the ultra-weak variational formulation (UWVF) which is a finite element type method tailored for wave problems. In particular, the UWVF uses plane wave basis functions which better approximate the oscillatory field than a polynomial basis used in the standard finite element methods (FEM). This leads to reduction in the computational complexity at the high frequencies which, accompanied with parallel computing, extends the feasible frequency range of the UWVF method. The accuracy of the new simulation tool is investigated using a simple spherical geometry after which the method used for preliminary HRTF simulations in the geometry of a widely used head-and-torso mannequin.