The electronic structure and the corresponding B K and N K near-edge x-ray fine structure (NEXAFS) spectra of epitaxially grown h-BN on Ni(111), Pt(111), and Rh(111) surfaces are investigated by density functional theory. The calculations are carried out using the WIEN2k program package applying the augmented-plane-wave+local orbitals (APW+lo) method. The NEXAFS spectra are simulated using a 3 ...

We describe the development of a scientific cloud computing (SCC) platform that offers high performance computation capability. The platform consists of a scientific virtual machine prototype containing a UNIX operating system and several materials science codes, together with essential interface tools (an SCC toolset) that offers functionality comparable to local compute clusters. In particula...

In this research paper, we investigated the structural, electronic, and magnetic features of titanium atom substituting calciumatom in rock salt structure CaS to explore new dilute semiconductor compounds. The calculations are carried out using full potential linearized augmented plane wave (FP-LAPW) method based on spin-polarized density functional theory, implemented WIEN2k code. generalized ...

In this work, we analyze in detail the relation between electronic structure and fluorine nuclear magnetic resonance (NMR) shielding in a series of solid state alkali fluorides (LiF, NaF, KF, RbF, and CsF). For that purpose, we use solid-state NMR calculations implemented in the density functional theory full potential WIEN2K code (APW+ lo). Both measurements and calculations show that the NMR ...

The structural, electronic, optical, and thermoelectric properties of half-Heusler LaPdBi, ScPdBi, YPdBi alloys were investigated using the full-potential linearized augmented plane wave based on density functional theory implemented in WIEN2K code. To properly describe electronic structures and, subsequently, optical properties, we chose generalized gradient approximation parameterized by Perd...

The structural, half-metallic, and elastic characteristics of XZrAs (X = Cr, Mn, V) half-Heusler compounds were theoretically calculated using the WIEN2k code. For term potential exchange correlation (XC), we electronic, magnetic properties generalized gradient approximation (GGA). type 1 arrangement in ferromagnetic (FM) phases is more energetically stable than other arrangements all compounds...