This work employs density functional theory calculations to investigate the structural,
hydrogen storage, mechanical, electronic, optical, and bonding characteristics of perovskite …

Energy and environment are two of the most important issues of our time on a worldwide
scale. Photocatalysis is the most environmentally friendly answer to these issues. Perovskite …

The current study delves into the physical properties and hydrogen storage capabilities of
XScH3 (X= K, Na) using the CASTEP code by leveraging the GGA-PBE method. The …

Production of oxygen and hydrogen energy through suited photocatalysts by water splitting
is the main issue in the modern age. In this regard, the double perovskite Dion-Jacobson …

In industrial applications, photocatalytic materials are extremely influential as these
materials have the ability to utilize solar energy more efficiently. For this purpose double …

We investigate the potential of Li 2 AgBiX 6 (X= Cl, Br, I) double perovskites for
optoelectronic and transport applications using density functional theory. Structural stability …

This work focused to engineer double perovskite (DP) La2NiMnO6 (LNMO) nanoparticles
(NPs) through the co-precipitation method and further calcined at 1000° C. The flexibility in …

The primary objective of the current investigation is to explore a novel series of Dy 3+ ions
doped Zinc incorporated barium borate glasses synthesized through the classic melt …

This study examines double halide perovskites Rb 2 AgBiX 6 (X= Cl, Br, I) using first-
principles calculations, revealing their potential for various applications. The compounds …

In this paper, using the FP-LAPW technique as implemented in the Wien2k code, we have
studied the structural, electronic, optical, and mechanical properties of strontium-based …