The perovskite solar cell technologies are the hope of satisfying the huge demand of
tomorrow's energy requirements. The inorganic, organic and mixed perovskite materials are …

In this paper, we study the structural, electronic, magnetic, mechanical and thermal
properties of Half-Heusler CoMnTe, using the Density Functional Theory (DFT) with the …

Solid oxide electrolysis cells (SOECs) convert renewable electricity to fuels with efficiency
substantially higher than other electrolysis technologies. However, questions remain …

In this study, the energy gap-refractive index relations of perovskites are examined in detail.
In general, the properties of perovskites are dependent on the structural reorganization and …

First-principles method are used to investigate the structural, electronic, magnetic, and
optical properties of CsXO 3 (X= Ge, Sn, Pb) compounds by employing a full potential …

We have examined structural, electronic and optical properties of TM-GaO 3 (TM= Sc, Ti, Ag)
perovskite oxides by means of first Principles study based on density functional theory …

Here, we have investigated properties of caesium based halide perovskites with the help of
density functional theory. We employed the generalized gradient approximation (GGA) …

The electronic structure and optical properties of BaSn x Ti 1− x O 3 (BSnT, 0≤ x≤ 0.375)
perovskite crystals have been investigated using the newly developed PBEsol and …

Here, we present systematic investigation of the structural and mechanical stability,
electronic profile and thermophysical properties of f-electron based XNPO3 (X= Na, Cs, Ca …

In this study, we employed first-principles calculations based on density functional theory
(DFT) implemented within the WIEN2k code to investigate the comprehensive material …