Tight Binding (TB) method was first developed by Slater and Koster[1] for band structure calculations. With the advent of nanostructures, the method is experiencing revival due to its computational speed and capability of retaining the quantum mechanical description essential for electronic structure calculations. Despite being a parametric technique, TB method has added advantage of transferab...

Following the recent classification by European Commission of some elements as critical raw materials (CRM), there is an increasing interest in development CRM-free thin film photovoltaic (PV) technologies, including kesterite materials. Moreover, starting with performance breakthrough reported IBM 2010, efficiency kesterite-based solar cells steadily progressed following years achieving. There...

In the present work, we have probed role of substitution 3d, 4d and 5d elements (i.e., with electronic configuration (EC): nd y , where n = 3–5; number electrons in d level) at B site on structural, magnetic properties a set full Heusler alloys (FHAs) namely, Co 2 BAl, using density functional theory (DFT) based structure (ES) calculations. We optimized all 30 combinations studied here Fm[Formu...

The energy loss function (ELF) describes the interaction between electrons and matter in solids. Electron inelastic mean free paths (IMFPs), which are important basic parameters for describing electron scattering matter, have been calculated theoretically from ELFs of materials. These essential understanding quantitative surface spectroscopies, such as Auger X-ray photoelectron spectroscopy. Ho...

Phase Change Materials as those of the Ge-Sb-Te ternary system are great interest for technological applications. Properties these compounds strongly related to presence vacancies and structural investigations remain challenging. In this paper we evidence that 125Te NMR in natural abundance using commercial systems at intermediate field (14.1 ?T) together with parameters prediction can contribu...