The structural, mechanical, electronic, kinetic, thermodynamic, optical and hydrogen storage
properties of new perovskite hydrides XVH 3 (X= Na, K, Rb, Cs) were investigated using …

To enhance the effectiveness of materials, we are motivated to investigate lithium-based
halide perovskites LiRCl3 (where R= Be and Mg) using first-principles techniques based on …

We conducted a thorough investigation of Cs 2 XCuF 6 (X= Sc, Y) using a first-principles
approach, exploring a wide range of material properties. We began by confirming the …

In this work, the density functional theory (DFT) was used to predict the physical properties of
A 2 AuScX 6 (A= Cs, Rb; X= Cl, Br, I) double perovskites (DPs). The stability was confirmed …

Cesium-based double perovskite materials have generated significant interest because of
their fascinating prospects in various optoelectronic and thermoelectric uses. In this …

The present investigation thoroughly evaluates the structural, optoelectronic, elastic, and
transport properties of Rb2CuSbZ6 (where Z= F, Br, and I). The assessment includes the …

The perovskite-type hydrides are potential candidate materials for the hydrogen storage. On
the basis of the first-principles calculations, the hydrogen storage, mechanical, electronic …

Double perovskites, which have remarkable performance, great stability, environmental
friendliness, and are Pb-free, are emerging materials for solar cells and thermoelectric …

First-principles were employed to research the hydrogen storage capacities and structure,
mechanic, electronic, optical, dynamical, thermodynamic properties of XAlH 3 (X= Na, K) …

Double perovskites (DPs) have attracted considerable attention for their potential in
optoelectronic and thermoelectric applications. In this study, we utilize the WIEN2K code …