Oxygen vacancies (VO) in oxides are extensively used to manipulate vital material
properties. Although methods to predict defect formation energies have advanced …

The perovskite stannates Sr 1-x Ba x SnO 3 (x= 0.0, 0.25, 0.50, 0.75, 1.0) are studied
theoreticaly to explore them for energy applications. The do** of Ba changes the structural …

First principle calculation for structural, electronic and the optical properties of Ga doped
ScInO 3 perovskite has been investigated in the current research work. CASTEP code has …

Abstract Double perovskite oxide, Ba 2 YbTaO 6 (BYT), has been studied under the realm of
DFT-based calculation implemented in Wien2K code. Spin-polarized electronic and …

Here, we computed ground state structural, electronic, and optical properties for ABX 3 type
Fluro perovskite structure due to enhancing photovoltaic, and owing to solar cell …

The electronic, thermoelectric and optical properties of cubic PbTiO 3 perovskite's oxides
have been investigated under the variation of pressures within the frame work of DFT by …

Cubic perovskite oxide BaSnO 3 has attracted increasing attention because of its
exceptional optoelectronic properties and promising device applications. However, its …

Context and results As an inorganic halide perovskite material, AgCaCl3, characterized by
its high stability and environmental friendliness, is considered a potential candidate for …

In this work, a comparative analysis of the electronic structures and various optical
properties of perovskite BaTiO 3 and BaSnO 3 with self-defects was estimated via DFT …

A succinct summary of various physical characteristics of halide double perovskites Cs 2
KXCl 6:(X= Ti and V) has been summarized using Density Functional Theory (DFT), as …