The structural, electronic and magnetic properties of Fe bulk and the monatomic Fe-nano wire has been theoretically investigated within the full potential linearized augmented plane wave (FP-LAPW) based on density functional theory (DFT). This work is a comparative study of Fe-bulk and the 1D Fe chain. A most commonly adopted GGA approximation is use for electron exchange correlation. In our ca...

We report the results of the electronic structure calculation of a newly discovered member of the YBCO high-Tc family, i.e., Y3Ba5Cu8O18 (Y358) with Tc > 100, based on the full-potential linearized augmented plane waves method (FP-LAPW) of density functional theory in the generalized gradient approximation (GGA). The evolution of the number of hole carriers in different sites of the CuO2 planes...

The electronic structure, linear and nonlinear optical properties have been calculated for CuInX2 (X = S, Se, Te) chalcopyrite-structure single crystals using the state-of-the-art full potential linear augmented plane wave (FP-LAPW) method. We present results for band structure, density of states, and imaginary part of the frequency-dependent linear and nonlinear optical susceptibilities. We fi...

The structural and electronic properties of the double perovskite Ba2MWO6 with M = Mg, Ni, Zn have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method by employing both the local density approximation (LDA) and the generalized gradient approximation (GGA), which are based on exchange–correlation energy optimization to calculate the total energy. Also we have u...

In this study, the energy loss near edge structure (ELNES) of carbon atoms in chair and tricycle conformers of hydrogenated graphene, namely 'graphane', has been calculated in the density functional theory using FP-LAPW method, and then, it has been compared with that of graphite and graphene. Using ELNES from chair conformer, the carbon K-edge was found to have a few main features including el...

The electronic structures, densities of states, Fermi surfaces and elastic properties of AB3 (A =La, Y; B =Pb, In, Tl) compounds are studied under pressure using the full-potential linear augmented plane wave (FP-LAPW) method within the local density approximation for the exchange-correlation functional and including spin-orbit coupling. Fermi surface topology changes are found for all the isos...