First principle calculations of nanolayered ZnO polymorphs (Wurzite–, Zincblende–, Rocksalt–structures) in the scheme of density functional theory were performedwith the help of full potential linear augmented plane wave (FP-LAPW) method. Theexchange - correlation potential is described by generalized gradient approximation asproposed by Perdew–Burke–Ernzrhof (GGA–PBE) and modified Becke–Johns...

The density-functional theory (DFT) approximations that are the most accurate for calculation of bandgap bulk materials hybrid functionals, such as HSE06, modified Becke–Johnson (MBJ) potential, and GLLB-SC potential. More recently, generalized gradient (GGAs), HLE16, or meta-GGAs, (m)TASK, have also proven to be quite bandgap. Here, focus is on two-dimensional (2D) goal provide a broad overvie...

Half-metallic ferromagnetic (HMF) materials demonstrate 100% spin polarization at the Fermi level, making them promising candidates for spintronic sensing applications. In this work, full potential linearized augmented plane wave (FP-LAPW) density functional theory (DFT) method is used to calculate electro-magnetic properties of transition metal perovskite NbScO3 using generalized gradient appr...

316L stainless steel is a commonly used material in range of industries, including the automotive and aerospace due to its advantageous mechanical properties, such as high yield strength outstanding corrosion resistance. In recent years, use metal additive manufacturing technologies for fabricating has become more common, it permits creation intricate geometries that are difficult achieve throu...