We investigate the anisotropy of the optical properties of thin Fe films on GaAs(001) from first-principles calculations. Both intrinsic and magnetization-induced anisotropy are covered by studying the system in the presence of spin-orbit coupling and external magnetic fields. We use the linearized augmented plane wave method, as implemented in the WIEN2K density functional theory code, to show...

WloopPHI is a Python code that expands the features of WIEN2k, full-potential all-electron density functional theory package, by characterization Weyl semimetals. It enables calculation chirality (or “monopole charge”) associated with nodes and nodal lines. The theoretical methodology for based on an extended Wilson loop method Berry phase approach. We validate using TaAs, which well-characteri...

We present two modules that expand functionalities of the all-electron full-potential density functional theory package WIEN2k for computation Chern and $Z_2$ topological invariants. Characterization properties relies on methods: computing an evolution hybrid Wannier charge centers insulators (construction maximally localized functions is not needed) Berry phase a multitude Wilson loops discret...

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...

The nuclear quadrupole interaction of the first excited I=1 state of Sc in the anatase and rutile modifications of bulk TiO2 was determined by time-differential perturbed-angular correlation of rays. New LaBr3 Ce scintillators with excellent energy resolution allowed us to separate the 68 and 78 keV lines of the cascade. For anatase, an almost axially symmetric electric field gradient EFG with ...

We use the combination of density functional theory and dynamical mean field theory (DFT+DMFT) [S1] as implemented in Ref. S2, which is based on the fullpotential linear augmented plane wave method implemented in Wien2K [S3], to carry out our first principles calculations. The electronic charge is computed selfconsistently on DFT+DMFT density matrix. The quantum impurity problem is solved by th...

In this present paper, the electronic, magnetic and optical properties of double Perovskites Ba2MUO6 with (M = Ni, Co, Cd Zn) are investigated in framework Generalized Gradient Approximation, employing Full Potential-Linearized Augmented Plane Wave method as implemented Wien2K package. The only used to study these three types compounds is Density Functional Theory approach. Thanks method, sever...