Coded within Wien2K, we carry out DFT-based calculations for investigations of the
structural, elastic, optoelectronic, and thermoelectric properties of BaXF3 (X= Co, Ir) fluoro …

We use WIEN2K to conduct density functional theory computations to explore the structural,
thermodynamic, optoelectronic, and mechanical properties of fluoroperovskites QMnF3 (Q …

We have performed a first‐principles study on structural, electronic, elastic, mechanical,
thermodynamic, and thermoelectric (TE) properties of RbSnX3 (X= F, Cl, and Br) …

In recent paper, density functional theory (DFT) based CASTEP first principles calculations
has been studied for CsSiBr 3 perovskite for solar cell and photovoltaic applications …

In this study, we used the ab-initio computational tools as implemented in the CASTEP code
to explore the effects of pressure on the structural, elastic, electronic, thermodynamic and …

We have investigated the structural, mechanical, electronic and optical properties of Rb-
based cubic perovskite RbBaX 3 (X= F, Cl, Br, I) under hydrostatic pressure, using first …

The structural, electronic and thermodynamic properties of XZrS 3 (X= Ba, Sr, Ca)
compounds with orthorhombic Pbnm and cubic Pm-3m phases have been investigated and …

First Principles calculations were performed on the cubic bulk and its (001) surface of
CsPbBr 3 to reveal its elastic, electronic and optoelectronic properties. The cubic bulk phase …

As the concept of high-entropy alloying (HEA) extends beyond metals, new materials
screening methods are needed. Halide perovskites (HP) are a prime case study because …

Doping and alloying are valuable tools for modifying and enhancing the properties and
performance of lead halide perovskites. However, the effects of heterovalent doping with …