The Mg(BiO2)2 is the orthorhombic crystal system acting as semiconductor in electric devices. To evaluate electronic band structures, the total density of state (TDOS) and the partial density of state (PDOS), Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE0) was used for Mg(BiO2)2. The band gap was recorded at 0.959 eV, which is supported by a good semiconducto...

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...

The effect of impurities on quantum chemical parameters of single-walled nanotubes (SWNTs) was studied using density functional theory (DFT). The density of states (DOS), Fermi energy and thermodynamic energies of (5,5) carbon nanotubes were calculated in the presence of nitrogen impurity. It was found that this nanotube remains metallic after being doped with one nitrogen atom. The partial den...

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 this paper, using the tight-binding model, we extend the real-space renormalization group method to time-dependent hamiltonians. we drive the time-dependent recursion relations for the renormalized tight-binding hamiltonian by decimating selective sites of lattice iteratively. the formalism is then used for the calculation of the local density of electronic states for a one dimensional quant...