In the current study, peculiar nonlinear optical (NLO) properties of KAgCh (Ch = S, Se) and their structural, electronic, thermodynamic are computed utilizing FP-LAPW (full-potential linearized augmented plane wave) approach as embedded in Wein2K code. The Perdew–Burke–Ernzerh generalized gradient approximation (PBE-GGA) was considered for structural optimization. bandgaps found to be 2.57 2.39...

We have investigated the electronic structure and thermodynamic properties of supercell of the -Al2O3 by first-principles calculation in framework of density functional theory (DFT) and full potential linearized augmented plane wave (FP-LAPW) with generalized gradient approximation (GGA) and by quasi-harmonic Debye model. Our calculated value for direct band gap of α-Al2O3 is 7.2 eV which i...

In Density Functional Theory simulations based on the LAPW method, each self-consistent cycle comprises dozens of large dense generalized eigenproblems. In contrast to real-space methods, eigenpairs solving for problems at distinct cycles have either been believed to be independent or at most very loosely connected. In a recent study [7], it was proposed to revert this point of view and conside...

In this article, the structural, elastic, electronic, and magnetic characteristics of both regular inverse Heusler alloys, Sc2TiAl Sc2TiSi, were investigated using a full-potential, linearized augmented plane-wave (FP-LAPW) method, within density functional theory. The optimized structural parameters determined from minimization total energy versus volume unit cell. band structure DOS calculati...

The structural, elastic, electronic and thermodynamic properties as well the magnetism of ternary full-Heusler alloys Rh2MnZ (X = Sn, Pb Tl) have been investigated by using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within generalized gradient approximation (GGA). AlCu2Mn-type structure is energetically more favorable than CuHg2Ti-ty...