We calculate the nonlinear magneto-optical response of free-standing fcc (001), (110) and (111) oriented Fe monolayers. The bandstructures are determined from first principles using a full-potential LAPW method with the additional implementation of spin-orbit coupling. The variation of the spinorbit coupling strength and the nonlinear magneto-optical spectra upon layer orientation are investiga...

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...

The implementation of screened hybrid functionals into the WIEN2K code, which is based on the linearized augmented plane wave (LAPW) basis set, is reported. The Hartree-Fock exchange energy and potential are screened by means of the Yukawa potential as proposed by Bylander and Kleinman [D. M. Bylander and L. Kleinman, Phys. Rev. B 41, 7868 (1990)] for the calculation of the electronic structure...

In this article, we examine the structure, electronic, optical, and magnetic properties of ZnTe before after doping with transition metal Mn. The ab initio calculations compound were performed using full potential linearized extended planar waveform (FP-LAPW) in context density functional theory (DFT) implemented Wien2K code. for exchange correlation was addressed by GGA approximation. electron...

in order to study some theories about nonsuperconductivity of prba2cu3o7, based on the density functional theory and with apw+lo/lapw method some calculations for prba2cu3o7 (pr123) and yba2cu3o7 (y123) were performed. the lsda+u approximation was used for pr(4f) orbitals and the effect of changing upr on the band structure, pr(4f)-dos, distribution of electrons on the planes and chains, and pr...