First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various aspects of research in these materials, including experimental work, would benefit from the availability of a tight-binding(TB) Hamiltonian that reproduces ...

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...

für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...

Our calculations are based on the modeling technique and simulation ab-initio that appeals to the Density Functional Theory (DFT) relying on the Full-Potential Linearized Augmented Plane Waves (FP-LAPW) method that requires a calculation process using approximations such as Local Density (LDA) and Generalized Gradient (GGA) developed in the modelling software of nanostructures WIEN2k. The optim...

We present a theoretical study of the anisotropy and collection angle dependence of the oxygen K ELNES in V2O5. Ab initio band-structure calculations were performed with WIEN97, a program package based on the full potential linearised augmented plane waves (FP-LAPW) method. An analysis of the site and angular momentum projected DOS allowed the identification of differently coordinated oxygens a...

In this article, the structural, elastic, electronic, and magnetic characteristics of both regular inverse Heusler alloys, Sc2TiAl Sc2TiSi, were investigated using a full-potential, linearized augmented plane-wave (FP-LAPW) method, within density functional theory. The optimized structural parameters determined from minimization total energy versus volume unit cell. band structure DOS calculati...

The electronic and optical properties of MgSxX1−x (X =Se, Te), and MgSexTe1−x (0 ≤ x ≤ 1) ternary alloys are investigated using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT). The direct band gap energies vary in the ranges 2.854–3.864 eV, 2.470–3.864 eV, and 2.470–2.854 eV for MgSxSe1−x, MgSxTe1−x, and MgSexTe1−x, respectively. Th...