we describe how to obtain electronic transport properties of disordered graphene, including the tight binding model and nearest neighbor hopping. we present a new method for computing, electronic transport wave function and greens function of the disordered graphene. in this method, based on the small rectangular approximation, break up the potential barriers in to small parts. then using the f...

in order to study some theories about nonsuperconductivity of prba2cu3o7, based on the density functional theory and with apw+lo/lapw method some calculations for prba2cu3o7 (pr123) and yba2cu3o7 (y123) were performed. the lsda+u approximation was used for pr(4f) orbitals and the effect of changing upr on the band structure, pr(4f)-dos, distribution of electrons on the planes and chains, and pr...

in the present work, the electronic properties of titanium were studied in three phases of α, β and ω using the density function theory (dft). the full potential augmented plane wave plus local orbital (flapw+lo) method was applied using the generalized gradient approximation. the calculated total energies showed that omega phase was more stable than the two other phases. the largest electrical...

the electronic structure, energy band structure and electronic density of 2 sno ceramic in cubicphase have been investigated using first principle full potential-linearized augmented plane wave (fp-lapw)method within density functional theory (dft). local density approximation (lda) and the generalizedgradient approximation (gga), which are based on exchange- correlation energy optimization wer...

Prof. Suzuki’s arguably biggest contribution to scientific progress is a powerful method to assemble carbon atoms into extended and complex molecules. Despite the limited chemical variety, a large range of chemical properties, electronic structure, and reactivity were observed for thus produced molecules [1]. In addition to the myriad of applications, the ability to produce complex organic mole...

Although surfaces or, more precisely, the surface atomic and electronic structure, determine the way materials interact with their environment, the influence of surface chemistry on the bulk of the material is generally considered to be small. However, in the case of high surface area materials such as nanoporous solids, surface properties can start to dominate the overall material behavior. Th...

In this research, the effects of B, O and B&O−doped on the SO2 gas adsorption on the surface of the (4, 4) armchair AlNNTs are investigated by using DFT method. From optimized structures the geometrical and electrical properties, adsorption energy, gap energy, global hardness, electrical potential, HOMO−LUMO orbitals, density of states (DOS) plots, electrostatic potential (ESP) plots and NMR pa...