The structural properties of Co2YGe, a Heusler alloy have been evaluated by first principles density functional theory through total energy calculations at 0 K by the full potential linearized augmented plane wave (FP-LAPW) method as implemented in WIEN2K code. The calculated results were compared with the previously reported results. Generalized gradient approximation (GGA) was used to study t...

Your article is protected by copyright and all rights are held exclusively by TMS. This e-offprint is for personal use only and shall not be self-archived in electronic repositories. repository at a funder's request, provided it is not made publicly available until 12 months after publication. We present dielectric-function-related optical properties such as absorption coefficient, refractive i...

We analyze the electronic structure of group III-V semiconductors obtained within full potential linearized augmented plane wave FP-LAPW method and arrive at a realistic and minimal tight-binding model, parametrized to provide an accurate description of both valence and conduction bands. It is shown that the cation sp3anion sp3d5 basis along with the next nearest neighbor model for hopping inte...

With the aim to get an insight in the origin of differences in the earlier reported calculation results for KNbO3 and to test the recently proposed “NFP” implementation of the full-potential linear muffin-tin orbital (FP-LMTO) method by M. Methfessel and M. van Schilfgaarde, we perform a comparative study of the ferroelectric instability in KNbO3 by FP-LMTO and full-potential linear augmented p...