in present work, we have calculated the electronic properties including density of states (dos) and electron density for gan, inn and in wurtzite phase for x=0.5. the study is based on density functional theory (dft) with full potential linearized augmented plane wave method (fp-lapw) by generalized gradient approximation (gga-pbesol) for calculating electronic properties. in this report we con...

in present work, we have calculated the electronic properties including density of states and electron density for gan, inn and inxga1-xn  in wurtzite phase for x=0.5. the study is based on density functional theory with full potential linearized augmented plane wave method by generalized gradient approximation for calculating electronic properties. in this report we concluded that inxga1-xn ba...

In the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) Single Walled Carbon Nanotubes in the ground state have done by using the Hartree-Fock and density functional theory DFT-B3LYP/6-31G* level. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO (natural bond orbital) analysis. These methods a...

In the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) Single Walled Carbon Nanotubes in the ground state have done by using the Hartree-Fock and density functional theory DFT-B3LYP/6-31G* level. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO (natural bond orbital) analysis. These methods a...

This study investigated the effects of solvents’ polarities on the geometry and electronic properties of 2-(2-nitrovinyl) furan, (NVF). The investigation was carried via theoretical approach, using an ab-initio [Hartree Fock (HF/6-31G*)] and Density Functional Theory (DFT/B3LYP/6-31G*).The properties investigated are optimized structures, energy gaps (ELUMO – EHOMO) and as...

Some consequences of the quan tum fluid dynamics formulation are discussed for excited states of a toms and molecules and for time-dependent processes. It is shown that the conservation of electronic current density j(r) allows us to manufacture a gauge potential for each excited state of an atom, molecule or a tom in a molecule. This potential gives rise to a tube of magnetic flux carried arou...

the high pressure behavior of the structural and electronic properties of kc1 is studied with use of the density functional pseudopotential method within local-density approximation. atzero pressure, the rocksalt phase is found to be lower in energy than cscl structure. however, we predict a phase transition into csci structure at a pressure of about 1.5 gpa. the calculated ground state propert...

We present an atomistic tight-binding approach to calculating the electronic structure of semiconductor nanostructures. We start by deriving the strain distribution in the structure using the valence force field model. The strain field is incorporated into the tight-binding electronic structure calculation carried out in the frame of the effective bond orbital model and the fully atomistic sp3d...