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 …

This study uses DFT first-principles calculations to explore the structural, thermodynamic,
electronic, phonon, mechanical, elastic, and optical properties of calcium-based halide …

In this study, a theoretical investigation employing the Wien2k package within DFT
framework was conducted to inspect mechanical, structural, and optoelectronic properties of …

In this study, we have determined the structural, electronic, optical, mechanical, and
thermoelectric properties of Ae 2 TlCoF 6 (Ae= Rb, Cs) double perovskite materials using …

Fluoroperovskites, a subgroup of perovskite materials, have gained substantial scientific
interest due to their outstanding optoelectronic properties and potential applications in …

Perovskite solar cells (PSCs) are greatly affected by charge transport layers'(CTLs) capacity
to maintain stability and efficiency. By combining various CTLs with perovskites, one may …

Due to their stability, eco-friendly nature, lack of lead, and high performance, double
perovskites are promising materials for solar cells, thermoelectric generators, and …

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

This study investigates the influence of hydrostatic pressure on structural, electronic,
mechanical and optical properties of Sr 3 PX 3 (X= Cl and Br) compounds, by using the first …

In the present work, we investigate the structural, elastic, optical, and electronic properties of
Ba 2 MBiO 6 (M= Sm, Tb) oxide double perovskites, using Density Functional Theory within …