first principle calculations were performed using density functional theory within the local spin density approximation (lsda) to understand the electronic properties of au(100)+tbt system and compare the results with au(100) and bulk au properties. band structure, the total dos and charge density for these materials are calculated. we found that the homo for au(100)+tbt becomes broader than au...

the electronic and magnetic properties of the hypothetical compounds of mc (m=al, ga and in) are investigated by using first-principle calculations and pseudopotential plane wave self-consistent field method based on density functional theory. in order to find the most stable phase of mc (m=al, ga and in), we study them in zinc-blende (zb), rocksalt (rs), wurtzite and nias crystal structures. w...

we have investigated the electronic structure and thermodynamic properties of supercell of the
-al2o3 by first-principles calculation in framework of density functional theory (dft) and full potential linearized augmented plane wave (fp-lapw) with generalized gradient approximation (gga) and by quasi-harmonic debye model. our calculated value for direct band gap of α-al2o3 is 7.2 ev which is v...

The Doppler Dilemma or range-velocity folding of echoes from uniformly spaced transmit pulse trains of weather radar poses a fundamental limit on radar data quality: there is a limited unambiguous range for echos and there is a maximum unambiguous velocity. The radar pulse repetition time may be adjusted to increase either the unambiguous range or the maximum unambiguous velocity but the other ...

the purpose of this paper is the generalization of structure factor for rods by polygon section in two dimensional phononic crystals. if we use the plane wave expansion method (pwe) for the propagation of acoustic waves in 2d phononic crystals, structure factor will be an important quantity. in order to confirm the obtained relations, we have calculated the band structure for xy and z vibration...