Structural, electronic, lattice dynamics, optical, elastic, and thermoelectric features of Indium
based Perovskite InGeX 3 (X= F, Cl) are studied by using WIEN2k code within density …

Structural, electronic, optical and elastic properties of Silver based Perovskite AgXCl 3 (X=
Ca, Sr) are studied by utilizing wien2k package with in DFT. The structural investigation …

The intensified quest for efficient materials drives us to study the alkali (Na)-based niobate
(NaNbO3) and tantalate (NaTaO3) perovskites while exploiting the first-principles approach …

The structural, mechanical, and electronic properties of perovskite molybdates are a topic of
frequent study in materials science. In this study, the influence of Mg do** on the physical …

Although ZrO 2 is a promising advanced functional material, the influence of oxygen
vacancies (O-va) on the structural stability and electronic properties of monoclinic ZrO 2 is …

Cubic perovskites have attracted great attention in the past decade due to unique and
tunable optical, mechanical, and electrical properties, which are promising candidates for …

Solid oxide fuel cells (SOFCs) can directly convert the chemical energy in fuel to electrical
energy with fuel flexibility; however, the conventional nickel-based anodes face great …

As one of the most studied materials, perovskites exhibit a wealth of superior properties that
lead to diverse applications. Computational prediction of novel stable perovskite structures …

In present study, the negative chemical pressure effect on SrMoO 3 molybdate system has
been demonstrated with the help of substitution based strategy employing density functional …

The structural stability and optical properties of NiPt nanomaterial were studied by the first-
principles calculations. Two NiPt structures: cubic structure (Fm-3m) and solid solution (Pt …