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...

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...

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...

We have undertaken a study of diluted magnetic semiconductors Ga1−xMnxN and Ga1−xCrxN with x = 0.0625, 0.125, using the all electron linearized augmented plane wave method (LAPW) for different configurations of Mn as well as Cr. We study four possible configurations of the impurity in the wurtzite GaN structure to predict energetically most favorable structure within the 32 atom supercell and c...