Abstract Double perovskites Cs 2 BB'H 6 (B= Al, Na and B'= Tl, In) have been scrutinized by
employing density functional theory to calculate their electronic structures, thermodynamic …

Cesium-based double perovskites exhibit promising optoelectronic and thermoelectric
potential, making them appropriate candidates for efficient and stable renewable energy …

Halide perovskites are significant due to their versatility and high performance in
optoelectronics and green technologies. This paper thoroughly investigates the structural …

Abstract Double perovskites Rb 2 TlInX 6 (X= Cl, I) have been simulated with the help of
density functional theory to determine their structural, elastic, electronic, optical and thermal …

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 …

The bonding nature, structural, electrical, and optical properties of Rb 2 NaCoF 6 has been
investigated using density functional theory (DFT) calculations in this communication. The …

Utilizing first-principles calculations, this study explores the physical characteristics of
K2BGaI6 (B= Tl, Rb) double perovskites with the objective of gaining a deeper …

Theoretical investigation on electronic structural, magnetic, mechanical and thermodynamic
properties of SrPuO 3 perovskite oxide has been accomplished within density functional …

Oxide perovskites (ABO3) have fascinated researchers due to their potential applications in
diverse fields because of their flexible chemistry and favourable characteristics including …

The three samples of orthorhombic (Pnma) C e S c O 3, C e T i O 3, and C e VO 3
compounds have been studied by using DFT. To effectively analyse the structural …